N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine

C13H17ClN2 — CID 122443549

IUPACN-(azepan-3-yl)-1-(2-chlorophenyl)methanimine
SMILESClc1ccccc1/C=N/C1CCCCNC1
InChIInChI=1S/C13H17ClN2/c14-13-7-2-1-5-11(13)9-16-12-6-3-4-8-15-10-12/h1-2,5,7,9,12,15H,3-4,6,8,10H2/b16-9+
InChIKeyCTBBSKFCMCGGRU-CXUHLZMHSA-N
MW236.75 g/mol
LogP2.90
Rot. Bonds2

About N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine

N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine (PubChem CID 122443549) has the molecular formula C13H17ClN2 and a molecular weight of 236.75 g/mol. Its IUPAC name is N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine.

Molecular Properties

Compound NameN-(azepan-3-yl)-1-(2-chlorophenyl)methanimine
PubChem CID122443549
Molecular FormulaC13H17ClN2
Molecular Weight236.75 g/mol
Exact Mass236.11
IUPAC NameN-(azepan-3-yl)-1-(2-chlorophenyl)methanimine
SMILESClc1ccccc1/C=N/C1CCCCNC1
InChIInChI=1S/C13H17ClN2/c14-13-7-2-1-5-11(13)9-16-12-6-3-4-8-15-10-12/h1-2,5,7,9,12,15H,3-4,6,8,10H2/b16-9+
InChIKeyCTBBSKFCMCGGRU-CXUHLZMHSA-N
XLogP2.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.75
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine?
The IUPAC name of N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine (CID 122443549) is N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine.
What is the SMILES notation for N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine?
The canonical SMILES for N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine is Clc1ccccc1/C=N/C1CCCCNC1.
What is the InChIKey of N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine?
The InChIKey is CTBBSKFCMCGGRU-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H17ClN2/c14-13-7-2-1-5-11(13)9-16-12-6-3-4-8-15-10-12/h1-2,5,7,9,12,15H,3-4,6,8,10H2/b16-9+.
What are the key properties of N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine?
N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine has a molecular weight of 236.75 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azepan-3-yl)-1-(2-chlorophenyl)methanimine is sourced from PubChem (CID 122443549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).