1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine

C17H27ClN2 — CID 65280960

IUPAC1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCCC(C)(C)CC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2/c1-13(19-4)14-6-7-16(15(18)12-14)20-10-5-8-17(2,3)9-11-20/h6-7,12-13,19H,5,8-11H2,1-4H3
InChIKeyOSHLTVDXWOWQPM-UHFFFAOYSA-N
MW294.87 g/mol
LogP4.64
Rot. Bonds3

About 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine

1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine (PubChem CID 65280960) has the molecular formula C17H27ClN2 and a molecular weight of 294.87 g/mol. Its IUPAC name is 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine
PubChem CID65280960
Molecular FormulaC17H27ClN2
Molecular Weight294.87 g/mol
Exact Mass294.19
IUPAC Name1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(N2CCCC(C)(C)CC2)c(Cl)c1
InChIInChI=1S/C17H27ClN2/c1-13(19-4)14-6-7-16(15(18)12-14)20-10-5-8-17(2,3)9-11-20/h6-7,12-13,19H,5,8-11H2,1-4H3
InChIKeyOSHLTVDXWOWQPM-UHFFFAOYSA-N
XLogP4.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.87
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine (CID 65280960) is 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine is CNC(C)c1ccc(N2CCCC(C)(C)CC2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine?
The InChIKey is OSHLTVDXWOWQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2/c1-13(19-4)14-6-7-16(15(18)12-14)20-10-5-8-17(2,3)9-11-20/h6-7,12-13,19H,5,8-11H2,1-4H3.
What are the key properties of 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine?
1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine has a molecular weight of 294.87 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(4,4-dimethylazepan-1-yl)phenyl]-N-methylethanamine is sourced from PubChem (CID 65280960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).