3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine

C13H16ClN — CID 71541194

IUPAC3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESCc1cc(C2CC=CCNC2)ccc1Cl
InChIInChI=1S/C13H16ClN/c1-10-8-11(5-6-13(10)14)12-4-2-3-7-15-9-12/h2-3,5-6,8,12,15H,4,7,9H2,1H3
InChIKeyKRNOLRHDBBTXOP-UHFFFAOYSA-N
MW221.73 g/mol
LogP3.28
Rot. Bonds1

About 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine

3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine (PubChem CID 71541194) has the molecular formula C13H16ClN and a molecular weight of 221.73 g/mol. Its IUPAC name is 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Name3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine
PubChem CID71541194
Molecular FormulaC13H16ClN
Molecular Weight221.73 g/mol
Exact Mass221.10
IUPAC Name3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine
SMILESCc1cc(C2CC=CCNC2)ccc1Cl
InChIInChI=1S/C13H16ClN/c1-10-8-11(5-6-13(10)14)12-4-2-3-7-15-9-12/h2-3,5-6,8,12,15H,4,7,9H2,1H3
InChIKeyKRNOLRHDBBTXOP-UHFFFAOYSA-N
XLogP3.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine (CID 71541194) is 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine is Cc1cc(C2CC=CCNC2)ccc1Cl.
What is the InChIKey of 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is KRNOLRHDBBTXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN/c1-10-8-11(5-6-13(10)14)12-4-2-3-7-15-9-12/h2-3,5-6,8,12,15H,4,7,9H2,1H3.
What are the key properties of 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine?
3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 221.73 g/mol, XLogP of 3.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 71541194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).