1-(4-amino-3-methylphenyl)azepan-4-ol

C13H20N2O — CID 23103827

IUPAC1-(4-amino-3-methylphenyl)azepan-4-ol
SMILESCc1cc(N2CCCC(O)CC2)ccc1N
InChIInChI=1S/C13H20N2O/c1-10-9-11(4-5-13(10)14)15-7-2-3-12(16)6-8-15/h4-5,9,12,16H,2-3,6-8,14H2,1H3
InChIKeyXTPTTWRFSLUAPT-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.93
Rot. Bonds1

About 1-(4-amino-3-methylphenyl)azepan-4-ol

1-(4-amino-3-methylphenyl)azepan-4-ol (PubChem CID 23103827) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(4-amino-3-methylphenyl)azepan-4-ol.

Molecular Properties

Compound Name1-(4-amino-3-methylphenyl)azepan-4-ol
PubChem CID23103827
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-(4-amino-3-methylphenyl)azepan-4-ol
SMILESCc1cc(N2CCCC(O)CC2)ccc1N
InChIInChI=1S/C13H20N2O/c1-10-9-11(4-5-13(10)14)15-7-2-3-12(16)6-8-15/h4-5,9,12,16H,2-3,6-8,14H2,1H3
InChIKeyXTPTTWRFSLUAPT-UHFFFAOYSA-N
XLogP1.93
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methylphenyl)azepan-4-ol?
The IUPAC name of 1-(4-amino-3-methylphenyl)azepan-4-ol (CID 23103827) is 1-(4-amino-3-methylphenyl)azepan-4-ol.
What is the SMILES notation for 1-(4-amino-3-methylphenyl)azepan-4-ol?
The canonical SMILES for 1-(4-amino-3-methylphenyl)azepan-4-ol is Cc1cc(N2CCCC(O)CC2)ccc1N.
What is the InChIKey of 1-(4-amino-3-methylphenyl)azepan-4-ol?
The InChIKey is XTPTTWRFSLUAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-10-9-11(4-5-13(10)14)15-7-2-3-12(16)6-8-15/h4-5,9,12,16H,2-3,6-8,14H2,1H3.
What are the key properties of 1-(4-amino-3-methylphenyl)azepan-4-ol?
1-(4-amino-3-methylphenyl)azepan-4-ol has a molecular weight of 220.32 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methylphenyl)azepan-4-ol is sourced from PubChem (CID 23103827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).