(3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate

C54H77BrN4O4 — CID 161012704

IUPAC(3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate
SMILESBrCCC(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)N1CCC(CCN)CC1.CC(C)(C)OC(=O)N1CCC(CCNCCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H38N2O2.C15H15Br.C12H24N2O2/c1-27(2,3)31-26(30)29-20-16-22(17-21-29)14-18-28-19-15-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24;16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h4-13,22,25,28H,14-21H2,1-3H3;1-10,15H,11-12H2;10H,4-9,13H2,1-3H3
InChIKeyTXIIXYXYPHRXCZ-UHFFFAOYSA-N
MW926.14 g/mol
LogP12.42
Rot. Bonds14

About (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate

(3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate (PubChem CID 161012704) has the molecular formula C54H77BrN4O4 and a molecular weight of 926.14 g/mol. Its IUPAC name is (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate
PubChem CID161012704
Molecular FormulaC54H77BrN4O4
Molecular Weight926.14 g/mol
Exact Mass924.51
IUPAC Name(3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate
SMILESBrCCC(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)N1CCC(CCN)CC1.CC(C)(C)OC(=O)N1CCC(CCNCCC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C27H38N2O2.C15H15Br.C12H24N2O2/c1-27(2,3)31-26(30)29-20-16-22(17-21-29)14-18-28-19-15-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24;16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h4-13,22,25,28H,14-21H2,1-3H3;1-10,15H,11-12H2;10H,4-9,13H2,1-3H3
InChIKeyTXIIXYXYPHRXCZ-UHFFFAOYSA-N
XLogP12.42
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.14
LogP ≤ 512.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate
CID 155124169
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-(3,3-diphenylpropanoylamino)piperidine-1-carboxylate
CID 52731291
tert-butyl 4-(2-benzoyloxyethyl)piperidine-1-carboxylate
CID 129162455
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124

Frequently Asked Questions

What is the IUPAC name of (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate (CID 161012704) is (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate is BrCCC(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)N1CCC(CCN)CC1.CC(C)(C)OC(=O)N1CCC(CCNCCC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is TXIIXYXYPHRXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O2.C15H15Br.C12H24N2O2/c1-27(2,3)31-26(30)29-20-16-22(17-21-29)14-18-28-19-15-25(23-10-6-4-7-11-23)24-12-8-5-9-13-24;16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;1-12(2,3)16-11(15)14-8-5-10(4-7-13)6-9-14/h4-13,22,25,28H,14-21H2,1-3H3;1-10,15H,11-12H2;10H,4-9,13H2,1-3H3.
What are the key properties of (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate?
(3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 926.14 g/mol, XLogP of 12.42, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-1-phenylpropyl)benzene;tert-butyl 4-(2-aminoethyl)piperidine-1-carboxylate;tert-butyl 4-[2-(3,3-diphenylpropylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 161012704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).