2-(azepan-1-yl)-4-chloroaniline

C12H17ClN2 — CID 79688976

IUPAC2-(azepan-1-yl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1N1CCCCCC1
InChIInChI=1S/C12H17ClN2/c13-10-5-6-11(14)12(9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
InChIKeyOZMIRSVFVZALOU-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.30
Rot. Bonds1

About 2-(azepan-1-yl)-4-chloroaniline

2-(azepan-1-yl)-4-chloroaniline (PubChem CID 79688976) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 2-(azepan-1-yl)-4-chloroaniline.

Molecular Properties

Compound Name2-(azepan-1-yl)-4-chloroaniline
PubChem CID79688976
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name2-(azepan-1-yl)-4-chloroaniline
SMILESNc1ccc(Cl)cc1N1CCCCCC1
InChIInChI=1S/C12H17ClN2/c13-10-5-6-11(14)12(9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
InChIKeyOZMIRSVFVZALOU-UHFFFAOYSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-pyrrolidin-1-ylaniline
CID 58812033
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 115468464
4-chloro-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)aniline
CID 115468950
2-(azocan-1-yl)-4-chlorobenzenecarbothioamide
CID 63082355
1-(4-chloro-2-iodophenyl)azepane
CID 107641046
4-chloro-2-(3,3-dimethylazetidin-1-yl)aniline
CID 79688977
1-(2-amino-5-chlorophenyl)pyrrolidine-3,4-diol
CID 106667619
[2-(azepan-1-yl)-5-chlorophenyl]methanamine
CID 62493124
4-methyl-2-pyrrolidin-1-ylaniline
CID 66998612
2-(5-chloro-2-piperidin-1-ylphenyl)ethanamine
CID 114860401
4-chloro-2-pyrrolidin-1-ylbenzamide
CID 175755085
2-(azepan-1-yl)-5-chlorobenzenecarbothioamide
CID 62494679

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-4-chloroaniline?
The IUPAC name of 2-(azepan-1-yl)-4-chloroaniline (CID 79688976) is 2-(azepan-1-yl)-4-chloroaniline.
What is the SMILES notation for 2-(azepan-1-yl)-4-chloroaniline?
The canonical SMILES for 2-(azepan-1-yl)-4-chloroaniline is Nc1ccc(Cl)cc1N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-4-chloroaniline?
The InChIKey is OZMIRSVFVZALOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c13-10-5-6-11(14)12(9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2.
What are the key properties of 2-(azepan-1-yl)-4-chloroaniline?
2-(azepan-1-yl)-4-chloroaniline has a molecular weight of 224.73 g/mol, XLogP of 3.30, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-4-chloroaniline is sourced from PubChem (CID 79688976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).