N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H15ClN2 — CID 659842

IUPACN-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESClc1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C12H15ClN2/c13-10-5-7-11(8-6-10)15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15)
InChIKeyZUBMDAMPFXPZTQ-UHFFFAOYSA-N
MW222.72 g/mol
LogP3.72
Rot. Bonds1

About N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 659842) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID659842
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC NameN-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESClc1ccc(NC2=NCCCCC2)cc1
InChIInChI=1S/C12H15ClN2/c13-10-5-7-11(8-6-10)15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15)
InChIKeyZUBMDAMPFXPZTQ-UHFFFAOYSA-N
XLogP3.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 659842) is N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is Clc1ccc(NC2=NCCCCC2)cc1.
What is the InChIKey of N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is ZUBMDAMPFXPZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c13-10-5-7-11(8-6-10)15-12-4-2-1-3-9-14-12/h5-8H,1-4,9H2,(H,14,15).
What are the key properties of N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 222.72 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 659842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).