2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride

C68H87Cl3N8O10 — CID 158767748

IUPAC2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN)c(O)c1.CC(C)(C)c1ccc(CNC(=O)CCl)c(O)c1.CC(C)(C)c1cccc(O)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(C(C)(C)C)cc1O.Cc1nc2ncccc2cc1C(=O)O.Cl.O=C(CCl)NCO
InChIInChI=1S/C21H23N3O2.C13H18ClNO2.C11H17NO.C10H8N2O2.C10H14O.C3H6ClNO2.ClH/c1-13-17(10-14-6-5-9-22-19(14)24-13)20(26)23-12-15-7-8-16(11-18(15)25)21(2,3)4;1-13(2,3)10-5-4-9(11(16)6-10)8-15-12(17)7-14;1-11(2,3)9-5-4-8(7-12)10(13)6-9;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-10(2,3)8-5-4-6-9(11)7-8;4-1-3(7)5-2-6;/h5-11,25H,12H2,1-4H3,(H,23,26);4-6,16H,7-8H2,1-3H3,(H,15,17);4-6,13H,7,12H2,1-3H3;2-5H,1H3,(H,13,14);4-7,11H,1-3H3;6H,1-2H2,(H,5,7);1H
InChIKeyHYVMGIZVUXXIFQ-UHFFFAOYSA-N
MW1282.85 g/mol
LogP12.60
Rot. Bonds10

About 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride

2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride (PubChem CID 158767748) has the molecular formula C68H87Cl3N8O10 and a molecular weight of 1282.85 g/mol. Its IUPAC name is 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
PubChem CID158767748
Molecular FormulaC68H87Cl3N8O10
Molecular Weight1282.85 g/mol
Exact Mass1280.56
IUPAC Name2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride
SMILESCC(C)(C)c1ccc(CN)c(O)c1.CC(C)(C)c1ccc(CNC(=O)CCl)c(O)c1.CC(C)(C)c1cccc(O)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(C(C)(C)C)cc1O.Cc1nc2ncccc2cc1C(=O)O.Cl.O=C(CCl)NCO
InChIInChI=1S/C21H23N3O2.C13H18ClNO2.C11H17NO.C10H8N2O2.C10H14O.C3H6ClNO2.ClH/c1-13-17(10-14-6-5-9-22-19(14)24-13)20(26)23-12-15-7-8-16(11-18(15)25)21(2,3)4;1-13(2,3)10-5-4-9(11(16)6-10)8-15-12(17)7-14;1-11(2,3)9-5-4-8(7-12)10(13)6-9;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-10(2,3)8-5-4-6-9(11)7-8;4-1-3(7)5-2-6;/h5-11,25H,12H2,1-4H3,(H,23,26);4-6,16H,7-8H2,1-3H3,(H,15,17);4-6,13H,7,12H2,1-3H3;2-5H,1H3,(H,13,14);4-7,11H,1-3H3;6H,1-2H2,(H,5,7);1H
InChIKeyHYVMGIZVUXXIFQ-UHFFFAOYSA-N
XLogP12.60
TPSA303.33 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001282.85
LogP ≤ 512.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride with MolForge

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Related Compounds

N-[(4-tert-butyl-2-methylphenyl)methyl]-2-chloroacetamide
CID 115162010
N-[(4-bromophenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 46909068
2-methyl-N-[(6-phenyl-3-pyridinyl)methyl]-1,8-naphthyridine-3-carboxamide
CID 46908965
N-(2-hydroxyphenyl)-2-methyl-1,8-naphthyridine-3-carboxamide
CID 11380444
4-bromofuran-2-carbaldehyde;2-methyl-1,8-naphthyridine-3-carboxylic acid;2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;phenylboronic acid;4-phenylfuran-2-carbaldehyde;(4-phenylfuran-2-yl)methanamine
CID 159044761
N-[[4-(4,4-dimethylpiperidin-1-yl)phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 46908101
2-methyl-N-[(4-phenylfuran-2-yl)methyl]-1,8-naphthyridine-3-carboxamide;2-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,8-naphthyridine-3-carboxamide
CID 161431830
N-[(4-cyclohexylphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 46909359
N-[(2-amino-3-pyridinyl)methyl]-5-hydroxy-2-methylbenzamide
CID 137338363
5-(dimethylamino)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 66745542
N-[[4-[2-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-2-methyl-1,8-naphthyridine-3-carboxamide
CID 46908099
2-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 46908391

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The IUPAC name of 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride (CID 158767748) is 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride is CC(C)(C)c1ccc(CN)c(O)c1.CC(C)(C)c1ccc(CNC(=O)CCl)c(O)c1.CC(C)(C)c1cccc(O)c1.Cc1nc2ncccc2cc1C(=O)NCc1ccc(C(C)(C)C)cc1O.Cc1nc2ncccc2cc1C(=O)O.Cl.O=C(CCl)NCO.
What is the InChIKey of 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
The InChIKey is HYVMGIZVUXXIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.C13H18ClNO2.C11H17NO.C10H8N2O2.C10H14O.C3H6ClNO2.ClH/c1-13-17(10-14-6-5-9-22-19(14)24-13)20(26)23-12-15-7-8-16(11-18(15)25)21(2,3)4;1-13(2,3)10-5-4-9(11(16)6-10)8-15-12(17)7-14;1-11(2,3)9-5-4-8(7-12)10(13)6-9;1-6-8(10(13)14)5-7-3-2-4-11-9(7)12-6;1-10(2,3)8-5-4-6-9(11)7-8;4-1-3(7)5-2-6;/h5-11,25H,12H2,1-4H3,(H,23,26);4-6,16H,7-8H2,1-3H3,(H,15,17);4-6,13H,7,12H2,1-3H3;2-5H,1H3,(H,13,14);4-7,11H,1-3H3;6H,1-2H2,(H,5,7);1H.
What are the key properties of 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride?
2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride has a molecular weight of 1282.85 g/mol, XLogP of 12.60, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-tert-butylphenol;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-chloroacetamide;N-[(4-tert-butyl-2-hydroxyphenyl)methyl]-2-methyl-1,8-naphthyridine-3-carboxamide;3-tert-butylphenol;2-chloro-N-(hydroxymethyl)acetamide;2-methyl-1,8-naphthyridine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 158767748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).