4-(azepan-1-yl)aniline;hydrochloride

C12H19ClN2 — CID 6603137

IUPAC4-(azepan-1-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C12H18N2.ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;/h5-8H,1-4,9-10,13H2;1H
InChIKeyOSRAHLUZNPXHKN-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.07
Rot. Bonds1

About 4-(azepan-1-yl)aniline;hydrochloride

4-(azepan-1-yl)aniline;hydrochloride (PubChem CID 6603137) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-(azepan-1-yl)aniline;hydrochloride.

Molecular Properties

Compound Name4-(azepan-1-yl)aniline;hydrochloride
PubChem CID6603137
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-(azepan-1-yl)aniline;hydrochloride
SMILESCl.Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C12H18N2.ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;/h5-8H,1-4,9-10,13H2;1H
InChIKeyOSRAHLUZNPXHKN-UHFFFAOYSA-N
XLogP3.07
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-yl)aniline;hydrochloride?
The IUPAC name of 4-(azepan-1-yl)aniline;hydrochloride (CID 6603137) is 4-(azepan-1-yl)aniline;hydrochloride.
What is the SMILES notation for 4-(azepan-1-yl)aniline;hydrochloride?
The canonical SMILES for 4-(azepan-1-yl)aniline;hydrochloride is Cl.Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-yl)aniline;hydrochloride?
The InChIKey is OSRAHLUZNPXHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2.ClH/c13-11-5-7-12(8-6-11)14-9-3-1-2-4-10-14;/h5-8H,1-4,9-10,13H2;1H.
What are the key properties of 4-(azepan-1-yl)aniline;hydrochloride?
4-(azepan-1-yl)aniline;hydrochloride has a molecular weight of 226.75 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-yl)aniline;hydrochloride is sourced from PubChem (CID 6603137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).