4-(azepan-1-ylmethyl)-3-chloroaniline

C13H19ClN2 — CID 28721850

IUPAC4-(azepan-1-ylmethyl)-3-chloroaniline
SMILESNc1ccc(CN2CCCCCC2)c(Cl)c1
InChIInChI=1S/C13H19ClN2/c14-13-9-12(15)6-5-11(13)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2
InChIKeyABQSKCRKIKKFJE-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.30
Rot. Bonds2

About 4-(azepan-1-ylmethyl)-3-chloroaniline

4-(azepan-1-ylmethyl)-3-chloroaniline (PubChem CID 28721850) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-3-chloroaniline.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-3-chloroaniline
PubChem CID28721850
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name4-(azepan-1-ylmethyl)-3-chloroaniline
SMILESNc1ccc(CN2CCCCCC2)c(Cl)c1
InChIInChI=1S/C13H19ClN2/c14-13-9-12(15)6-5-11(13)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2
InChIKeyABQSKCRKIKKFJE-UHFFFAOYSA-N
XLogP3.30
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
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

3-chloro-4-[(4-methylpiperazin-1-yl)methyl]aniline
CID 28721933
3-chloro-4-(2-pyrrolidin-1-ylethyl)aniline
CID 68818430
4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride
CID 22328120
1-[(4-amino-2-chlorophenyl)methyl]pyrrolidine-3,4-diol
CID 106667970
1-[(2,4-dichlorophenyl)methyl]azetidine
CID 127007358
1-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]cyclopropan-1-amine
CID 117416322
4-[(4-butan-2-ylpiperazin-1-yl)methyl]-3-chloroaniline
CID 55117451
1-[(2-chlorophenyl)methyl]azepane
CID 17017924
4-(azocan-1-ylmethyl)-3-chloro-N'-hydroxybenzenecarboximidamide
CID 102666797
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
N-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenyl]hydroxylamine
CID 143565225
1-[3-chloro-4-(piperidin-1-ylmethyl)phenyl]cyclopropan-1-ol
CID 117418914

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-3-chloroaniline?
The IUPAC name of 4-(azepan-1-ylmethyl)-3-chloroaniline (CID 28721850) is 4-(azepan-1-ylmethyl)-3-chloroaniline.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-3-chloroaniline?
The canonical SMILES for 4-(azepan-1-ylmethyl)-3-chloroaniline is Nc1ccc(CN2CCCCCC2)c(Cl)c1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-3-chloroaniline?
The InChIKey is ABQSKCRKIKKFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c14-13-9-12(15)6-5-11(13)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10,15H2.
What are the key properties of 4-(azepan-1-ylmethyl)-3-chloroaniline?
4-(azepan-1-ylmethyl)-3-chloroaniline has a molecular weight of 238.76 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-3-chloroaniline is sourced from PubChem (CID 28721850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).