1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol

C14H22N2O2 — CID 107403724

IUPAC1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol
SMILESCOc1cc(N)cc(N2CCCC(C)(O)CC2)c1
InChIInChI=1S/C14H22N2O2/c1-14(17)4-3-6-16(7-5-14)12-8-11(15)9-13(10-12)18-2/h8-10,17H,3-7,15H2,1-2H3
InChIKeyOMFVMBLDUYMBBI-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.02
Rot. Bonds2

About 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol

1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol (PubChem CID 107403724) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol
PubChem CID107403724
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol
SMILESCOc1cc(N)cc(N2CCCC(C)(O)CC2)c1
InChIInChI=1S/C14H22N2O2/c1-14(17)4-3-6-16(7-5-14)12-8-11(15)9-13(10-12)18-2/h8-10,17H,3-7,15H2,1-2H3
InChIKeyOMFVMBLDUYMBBI-UHFFFAOYSA-N
XLogP2.02
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.02
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

3-(azepan-1-yl)-5-methoxyaniline
CID 80725876
3-(4-ethyl-4-methylpiperidin-1-yl)-5-methoxyaniline
CID 80735338
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-methoxyaniline
CID 107453075
3-methoxy-5-(1,4-oxazepan-4-yl)aniline
CID 80735841
3-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methoxyaniline
CID 80731185
3-methoxy-5-(4-phenylpiperazin-1-yl)aniline
CID 80726785
1-(4-amino-2-iodophenyl)-4-methylazepan-4-ol
CID 107403607
1-(7-methoxyisoquinolin-1-yl)-4-methylazepan-4-ol
CID 107407376
1-(3-amino-5-methoxyphenyl)piperidine-3-carboxamide
CID 80726633
methyl 5-amino-3-chloro-2-(4-hydroxy-4-methylazepan-1-yl)benzoate
CID 107407278
1-(3-methoxy-2-pyridinyl)-4-methylazepan-4-ol
CID 107407374
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-methoxyaniline
CID 80737825

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol (CID 107403724) is 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol is COc1cc(N)cc(N2CCCC(C)(O)CC2)c1.
What is the InChIKey of 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol?
The InChIKey is OMFVMBLDUYMBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(17)4-3-6-16(7-5-14)12-8-11(15)9-13(10-12)18-2/h8-10,17H,3-7,15H2,1-2H3.
What are the key properties of 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol?
1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol has a molecular weight of 250.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methoxyphenyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107403724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).