3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol

C21H37NO2 — CID 164890364

IUPAC3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(CCCCCCCN)c(O)c1O
InChIInChI=1S/C21H37NO2/c1-20(2,3)16-14-17(21(4,5)6)19(24)18(23)15(16)12-10-8-7-9-11-13-22/h14,23-24H,7-13,22H2,1-6H3
InChIKeyIBKPBVYOWSWJIG-UHFFFAOYSA-N
MW335.53 g/mol
LogP5.14
Rot. Bonds7

About 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol

3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol (PubChem CID 164890364) has the molecular formula C21H37NO2 and a molecular weight of 335.53 g/mol. Its IUPAC name is 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol.

Molecular Properties

Compound Name3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol
PubChem CID164890364
Molecular FormulaC21H37NO2
Molecular Weight335.53 g/mol
Exact Mass335.28
IUPAC Name3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol
SMILESCC(C)(C)c1cc(C(C)(C)C)c(CCCCCCCN)c(O)c1O
InChIInChI=1S/C21H37NO2/c1-20(2,3)16-14-17(21(4,5)6)19(24)18(23)15(16)12-10-8-7-9-11-13-22/h14,23-24H,7-13,22H2,1-6H3
InChIKeyIBKPBVYOWSWJIG-UHFFFAOYSA-N
XLogP5.14
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.53
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2-(3-aminopropyl)-3,5-ditert-butylbenzene-1,4-diol
CID 71488404
4-(3-tert-butyl-2,5,6-trifluorophenyl)butan-1-amine
CID 88873490
2-tert-butyl-6-[10-(3-tert-butyl-2-hydroxy-5-methylphenyl)decyl]-4-methylphenol
CID 21053639
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
N-(6-aminohexyl)-4-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[4-(3,5-ditert-butyl-4-hydroxyphenyl)butanoyl]butanamide
CID 175225482
6-(2,3,5,6-tetramethylphenyl)hexan-1-amine
CID 65300906
3-(4-aminobutyl)-4-bromo-6-fluorobenzene-1,2-diol
CID 117445578
2-(4-aminobutyl)-6-methoxy-3-(trifluoromethyl)phenol
CID 117412088
2,6-ditert-butyl-4-methylphenol;titanium(2+);dichloride
CID 87485865
3-tert-butyl-5-[2-(3-tert-butyl-4,5-dihydroxyphenyl)ethyl]benzene-1,2-diol
CID 102013342

Frequently Asked Questions

What is the IUPAC name of 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol?
The IUPAC name of 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol (CID 164890364) is 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol.
What is the SMILES notation for 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol?
The canonical SMILES for 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol is CC(C)(C)c1cc(C(C)(C)C)c(CCCCCCCN)c(O)c1O.
What is the InChIKey of 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol?
The InChIKey is IBKPBVYOWSWJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO2/c1-20(2,3)16-14-17(21(4,5)6)19(24)18(23)15(16)12-10-8-7-9-11-13-22/h14,23-24H,7-13,22H2,1-6H3.
What are the key properties of 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol?
3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol has a molecular weight of 335.53 g/mol, XLogP of 5.14, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-aminoheptyl)-4,6-ditert-butylbenzene-1,2-diol is sourced from PubChem (CID 164890364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).