4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate

C59H80Cl2N6O8 — CID 160701234

IUPAC4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc([C@H](C)N)cc1C.Cc1cc([C@H](C)N)ccc1C(=O)O.Cc1cc([C@H](C)N)ccc1Cl.Cc1cc([C@H](C)NC(=O)OC(C)(C)C)ccc1C#N.Cc1cc([C@H](C)NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C15H20N2O2.C14H20ClNO2.C11H15NO2.C10H13NO2.C9H12ClN/c1-10-8-12(6-7-13(10)9-16)11(2)17-14(18)19-15(3,4)5;1-9-8-11(6-7-12(9)15)10(2)16-13(17)18-14(3,4)5;1-7-6-9(8(2)12)4-5-10(7)11(13)14-3;1-6-5-8(7(2)11)3-4-9(6)10(12)13;1-6-5-8(7(2)11)3-4-9(6)10/h6-8,11H,1-5H3,(H,17,18);6-8,10H,1-5H3,(H,16,17);4-6,8H,12H2,1-3H3;3-5,7H,11H2,1-2H3,(H,12,13);3-5,7H,11H2,1-2H3/t11-;10-;8-;2*7-/m00000/s1
InChIKeyRQQJYUGKFNSTQY-JBHUWEIJSA-N
MW1072.23 g/mol
LogP13.87
Rot. Bonds9

About 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate

4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate (PubChem CID 160701234) has the molecular formula C59H80Cl2N6O8 and a molecular weight of 1072.23 g/mol. Its IUPAC name is 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate.

Molecular Properties

Compound Name4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate
PubChem CID160701234
Molecular FormulaC59H80Cl2N6O8
Molecular Weight1072.23 g/mol
Exact Mass1070.54
IUPAC Name4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate
SMILESCOC(=O)c1ccc([C@H](C)N)cc1C.Cc1cc([C@H](C)N)ccc1C(=O)O.Cc1cc([C@H](C)N)ccc1Cl.Cc1cc([C@H](C)NC(=O)OC(C)(C)C)ccc1C#N.Cc1cc([C@H](C)NC(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C15H20N2O2.C14H20ClNO2.C11H15NO2.C10H13NO2.C9H12ClN/c1-10-8-12(6-7-13(10)9-16)11(2)17-14(18)19-15(3,4)5;1-9-8-11(6-7-12(9)15)10(2)16-13(17)18-14(3,4)5;1-7-6-9(8(2)12)4-5-10(7)11(13)14-3;1-6-5-8(7(2)11)3-4-9(6)10(12)13;1-6-5-8(7(2)11)3-4-9(6)10/h6-8,11H,1-5H3,(H,17,18);6-8,10H,1-5H3,(H,16,17);4-6,8H,12H2,1-3H3;3-5,7H,11H2,1-2H3,(H,12,13);3-5,7H,11H2,1-2H3/t11-;10-;8-;2*7-/m00000/s1
InChIKeyRQQJYUGKFNSTQY-JBHUWEIJSA-N
XLogP13.87
TPSA242.11 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001072.23
LogP ≤ 513.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate with MolForge

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Related Compounds

2-[1-(3-cyanobenzoyl)-3,6-dihydro-2H-pyridin-4-yl]-5-[(2R)-2-[(2,6-dichlorobenzoyl)amino]propyl]benzoic acid
CID 68807740
tert-butyl N-[[4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate
CID 70290488
tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-cyanophenyl]methyl]-N-methylcarbamate
CID 70870329
5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;2-chlorobenzoyl chloride;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate;methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
CID 158149764
(8R)-8-[(2-chlorobenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;methyl (8R)-8-[(2-chlorobenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 159278433
(8S)-8-[(2-chlorobenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid;methyl (8S)-8-[(2-chlorobenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 159278434
acetonitrile;tert-butyl N-[[3-(3-amino-3-oxopropyl)-4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]phenyl]methyl]-N-methylcarbamate;tert-butyl N-[[4-[(3R)-3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]-3-(2-cyanoethyl)phenyl]methyl]-N-methylcarbamate;methyl N-[4-[(3R)-1-[2-(3-amino-3-oxopropyl)-4-(methylaminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 159631185
4-Cyano-3-methylbenzoic acid;methyl 4-(aminomethyl)-3-methylbenzoate;methyl 4-cyano-3-methylbenzoate;methyl 3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate;3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 160074913
6-[(4-chlorophenyl)methylamino]-N-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carboxamide;methanol;methyl 6-amino-5,6,7,8-tetrahydronaphthalene-2-carboxylate;methyl 6-[(4-chlorophenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 160185989
2-[3-[[(2R)-1-carboxy-3-(2-chlorophenyl)propan-2-yl]carbamoyl]phenyl]benzoic acid;(3R)-3-[[3-[2-(carboxymethyl)phenyl]benzoyl]amino]-4-(2-chlorophenyl)butanoic acid
CID 161005847
4-(aminomethyl)-2-chloro-N-cycloheptylbenzamide;tert-butyl N-[[3-chloro-4-(cycloheptylcarbamoyl)phenyl]methyl]carbamate;2-chloro-4-cyanobenzoic acid;2-chloro-4-cyano-N-cycloheptylbenzamide
CID 161885918
5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylic acid;methyl 5-[(2-chlorobenzoyl)amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulene-3-carboxylate
CID 162002147

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate?
The IUPAC name of 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate (CID 160701234) is 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate.
What is the SMILES notation for 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate?
The canonical SMILES for 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate is COC(=O)c1ccc([C@H](C)N)cc1C.Cc1cc([C@H](C)N)ccc1C(=O)O.Cc1cc([C@H](C)N)ccc1Cl.Cc1cc([C@H](C)NC(=O)OC(C)(C)C)ccc1C#N.Cc1cc([C@H](C)NC(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate?
The InChIKey is RQQJYUGKFNSTQY-JBHUWEIJSA-N. The full InChI is InChI=1S/C15H20N2O2.C14H20ClNO2.C11H15NO2.C10H13NO2.C9H12ClN/c1-10-8-12(6-7-13(10)9-16)11(2)17-14(18)19-15(3,4)5;1-9-8-11(6-7-12(9)15)10(2)16-13(17)18-14(3,4)5;1-7-6-9(8(2)12)4-5-10(7)11(13)14-3;1-6-5-8(7(2)11)3-4-9(6)10(12)13;1-6-5-8(7(2)11)3-4-9(6)10/h6-8,11H,1-5H3,(H,17,18);6-8,10H,1-5H3,(H,16,17);4-6,8H,12H2,1-3H3;3-5,7H,11H2,1-2H3,(H,12,13);3-5,7H,11H2,1-2H3/t11-;10-;8-;2*7-/m00000/s1.
What are the key properties of 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate?
4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate has a molecular weight of 1072.23 g/mol, XLogP of 13.87, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminoethyl]-2-methylbenzoic acid;tert-butyl N-[(1S)-1-(4-chloro-3-methylphenyl)ethyl]carbamate;tert-butyl N-[(1S)-1-(4-cyano-3-methylphenyl)ethyl]carbamate;(1S)-1-(4-chloro-3-methylphenyl)ethanamine;methyl 4-[(1S)-1-aminoethyl]-2-methylbenzoate is sourced from PubChem (CID 160701234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).