N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine

C15H24N2O — CID 103981427

IUPACN-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine
SMILESCOc1c(C)ccc(NC2CCCNCC2)c1C
InChIInChI=1S/C15H24N2O/c1-11-6-7-14(12(2)15(11)18-3)17-13-5-4-9-16-10-8-13/h6-7,13,16-17H,4-5,8-10H2,1-3H3
InChIKeyVZFSGOKNSLWMRD-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.87
Rot. Bonds3

About N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine

N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine (PubChem CID 103981427) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine.

Molecular Properties

Compound NameN-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine
PubChem CID103981427
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC NameN-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine
SMILESCOc1c(C)ccc(NC2CCCNCC2)c1C
InChIInChI=1S/C15H24N2O/c1-11-6-7-14(12(2)15(11)18-3)17-13-5-4-9-16-10-8-13/h6-7,13,16-17H,4-5,8-10H2,1-3H3
InChIKeyVZFSGOKNSLWMRD-UHFFFAOYSA-N
XLogP2.87
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine?
The IUPAC name of N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine (CID 103981427) is N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine.
What is the SMILES notation for N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine?
The canonical SMILES for N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine is COc1c(C)ccc(NC2CCCNCC2)c1C.
What is the InChIKey of N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine?
The InChIKey is VZFSGOKNSLWMRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-11-6-7-14(12(2)15(11)18-3)17-13-5-4-9-16-10-8-13/h6-7,13,16-17H,4-5,8-10H2,1-3H3.
What are the key properties of N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine?
N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine has a molecular weight of 248.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2,4-dimethylphenyl)azepan-4-amine is sourced from PubChem (CID 103981427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).