4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline

C16H25ClN2 — CID 82215457

IUPAC4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(Cl)CN2CCCCCC2)cc1
InChIInChI=1S/C16H25ClN2/c1-18(2)15-9-7-14(8-10-15)16(17)13-19-11-5-3-4-6-12-19/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyCOPVSYRQAKSUFX-UHFFFAOYSA-N
MW280.84 g/mol
LogP3.91
Rot. Bonds4

About 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline

4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline (PubChem CID 82215457) has the molecular formula C16H25ClN2 and a molecular weight of 280.84 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline
PubChem CID82215457
Molecular FormulaC16H25ClN2
Molecular Weight280.84 g/mol
Exact Mass280.17
IUPAC Name4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(Cl)CN2CCCCCC2)cc1
InChIInChI=1S/C16H25ClN2/c1-18(2)15-9-7-14(8-10-15)16(17)13-19-11-5-3-4-6-12-19/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyCOPVSYRQAKSUFX-UHFFFAOYSA-N
XLogP3.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(1-chloro-2-piperidin-1-ylethyl)-N,N-dimethylaniline
CID 82215482
1-[2-(4-tert-butylphenyl)-2-chloroethyl]pyrrolidine
CID 82214702
N,N-dimethyl-4-(1-piperazin-1-yl-2-pyrrolidin-1-ylethyl)aniline
CID 83977914
1-(2-chloro-2-naphthalen-2-ylethyl)piperidine
CID 82214628
4-[1-chloro-2-(dimethylamino)ethyl]-N,N-dimethylaniline
CID 82215480
4-(2-amino-1-piperidin-1-ylethyl)-N,N-dimethylaniline
CID 16642839
1-[2-chloro-2-(4-methyl-3-nitrophenyl)ethyl]pyrrolidine
CID 82215735
4-(3,3-dimethyl-1-morpholin-4-ylbutan-2-yl)-N,N-dimethylaniline
CID 59746476
1-[2-chloro-2-(4-methoxyphenyl)ethyl]-4-methylpiperazine
CID 82214808
1-[2-fluoro-2-(4-propan-2-ylphenyl)ethyl]piperidine;hydrochloride
CID 131865136
2-piperidin-1-ylethyl 4-(dimethylamino)benzoate
CID 58027720
N,N-dimethyl-4-(2-phenyl-1-piperidin-1-ylethyl)aniline;hydrochloride
CID 54609342

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline (CID 82215457) is 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline is CN(C)c1ccc(C(Cl)CN2CCCCCC2)cc1.
What is the InChIKey of 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline?
The InChIKey is COPVSYRQAKSUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2/c1-18(2)15-9-7-14(8-10-15)16(17)13-19-11-5-3-4-6-12-19/h7-10,16H,3-6,11-13H2,1-2H3.
What are the key properties of 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline?
4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline has a molecular weight of 280.84 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-1-chloroethyl]-N,N-dimethylaniline is sourced from PubChem (CID 82215457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).