4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol

C19H32N2O — CID 111470651

IUPAC4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNCc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C19H32N2O/c1-19(2,11-14-22)16-20-15-17-7-9-18(10-8-17)21-12-5-3-4-6-13-21/h7-10,20,22H,3-6,11-16H2,1-2H3
InChIKeyQHBYIUNKVABWSA-UHFFFAOYSA-N
MW304.48 g/mol
LogP3.57
Rot. Bonds7

About 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol

4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol (PubChem CID 111470651) has the molecular formula C19H32N2O and a molecular weight of 304.48 g/mol. Its IUPAC name is 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol
PubChem CID111470651
Molecular FormulaC19H32N2O
Molecular Weight304.48 g/mol
Exact Mass304.25
IUPAC Name4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol
SMILESCC(C)(CCO)CNCc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C19H32N2O/c1-19(2,11-14-22)16-20-15-17-7-9-18(10-8-17)21-12-5-3-4-6-13-21/h7-10,20,22H,3-6,11-16H2,1-2H3
InChIKeyQHBYIUNKVABWSA-UHFFFAOYSA-N
XLogP3.57
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.48
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-4-[(4-morpholin-4-ylphenyl)methylamino]butan-1-ol
CID 103708001
N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 22081058
3,3-dimethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]butan-1-amine
CID 115594019
2-methyl-2-[(4-piperidin-1-ylphenyl)methylamino]propan-1-ol
CID 28725563
2,2,2-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 43755063
2-(furan-2-yl)-1-[(4-piperidin-1-ylphenyl)methylamino]propan-2-ol
CID 111468727
N-[[4-(azocan-1-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63061073
N-[4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenyl]acetamide
CID 103707998
1-[4-[(2,2-dimethylpropylamino)methyl]phenyl]piperidin-4-ol
CID 126825509
N-[(4-piperidin-1-ylphenyl)methyl]butan-1-amine
CID 29042784
2-bromo-N-[(4-piperidin-1-ylphenyl)methyl]prop-2-en-1-amine
CID 115614908
3,3,3-trifluoro-N-[(4-pyrrolidin-1-ylphenyl)methyl]propan-1-amine
CID 63226462

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol?
The IUPAC name of 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol (CID 111470651) is 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol is CC(C)(CCO)CNCc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol?
The InChIKey is QHBYIUNKVABWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O/c1-19(2,11-14-22)16-20-15-17-7-9-18(10-8-17)21-12-5-3-4-6-13-21/h7-10,20,22H,3-6,11-16H2,1-2H3.
What are the key properties of 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol?
4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol has a molecular weight of 304.48 g/mol, XLogP of 3.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(azepan-1-yl)phenyl]methylamino]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 111470651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).