1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol

C15H24N2O2 — CID 107403894

IUPAC1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
SMILESCOc1ccc(CN2CCCC(C)(O)CC2)cc1N
InChIInChI=1S/C15H24N2O2/c1-15(18)6-3-8-17(9-7-15)11-12-4-5-14(19-2)13(16)10-12/h4-5,10,18H,3,6-9,11,16H2,1-2H3
InChIKeyWDXIYOLXHLNVHD-UHFFFAOYSA-N
MW264.37 g/mol
LogP2.01
Rot. Bonds3

About 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol

1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol (PubChem CID 107403894) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
PubChem CID107403894
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol
SMILESCOc1ccc(CN2CCCC(C)(O)CC2)cc1N
InChIInChI=1S/C15H24N2O2/c1-15(18)6-3-8-17(9-7-15)11-12-4-5-14(19-2)13(16)10-12/h4-5,10,18H,3,6-9,11,16H2,1-2H3
InChIKeyWDXIYOLXHLNVHD-UHFFFAOYSA-N
XLogP2.01
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-hydroxy-4-methylazepan-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 107404848
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-4-methylpiperidin-4-ol
CID 106785659
2-[(3-amino-4-methoxyphenyl)methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
CID 81099811
5-[(4,4-dimethylazepan-1-yl)methyl]-2-methoxyphenol
CID 82981011
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-3-methylpiperidin-3-ol
CID 106785727
1-[(2-amino-5-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403847
4-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]-2-methoxybenzenecarboximidamide
CID 106790956
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperidin-4-ol
CID 81116386
1-[(3-bromo-4-methoxyphenyl)methyl]-4,4-dimethylazepane
CID 65282649
1-[(3,4-dimethoxyphenyl)methyl]-4-methylpiperidin-4-amine
CID 82122424
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
5-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]-2-methoxyaniline
CID 61440178

Frequently Asked Questions

What is the IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol (CID 107403894) is 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol is COc1ccc(CN2CCCC(C)(O)CC2)cc1N.
What is the InChIKey of 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol?
The InChIKey is WDXIYOLXHLNVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-15(18)6-3-8-17(9-7-15)11-12-4-5-14(19-2)13(16)10-12/h4-5,10,18H,3,6-9,11,16H2,1-2H3.
What are the key properties of 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol?
1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol has a molecular weight of 264.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-amino-4-methoxyphenyl)methyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107403894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).