1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol

C15H23ClN2O — CID 107403850

IUPAC1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(C(CN)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H23ClN2O/c1-15(19)7-2-9-18(10-8-15)14(11-17)12-3-5-13(16)6-4-12/h3-6,14,19H,2,7-11,17H2,1H3
InChIKeyLAMHKWCXUSLYFP-UHFFFAOYSA-N
MW282.81 g/mol
LogP2.58
Rot. Bonds3

About 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol

1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol (PubChem CID 107403850) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol
PubChem CID107403850
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol
SMILESCC1(O)CCCN(C(CN)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C15H23ClN2O/c1-15(19)7-2-9-18(10-8-15)14(11-17)12-3-5-13(16)6-4-12/h3-6,14,19H,2,7-11,17H2,1H3
InChIKeyLAMHKWCXUSLYFP-UHFFFAOYSA-N
XLogP2.58
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol?
The IUPAC name of 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol (CID 107403850) is 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol.
What is the SMILES notation for 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol?
The canonical SMILES for 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol is CC1(O)CCCN(C(CN)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol?
The InChIKey is LAMHKWCXUSLYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-15(19)7-2-9-18(10-8-15)14(11-17)12-3-5-13(16)6-4-12/h3-6,14,19H,2,7-11,17H2,1H3.
What are the key properties of 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol?
1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol has a molecular weight of 282.81 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(4-chlorophenyl)ethyl]-4-methylazepan-4-ol is sourced from PubChem (CID 107403850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).