1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane

C15H23ClN2 — CID 64945541

IUPAC1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2cccc(Cl)c2C)CCCN1
InChIInChI=1S/C15H23ClN2/c1-3-6-13-11-18(10-5-9-17-13)15-8-4-7-14(16)12(15)2/h4,7-8,13,17H,3,5-6,9-11H2,1-2H3
InChIKeyFLYMQCGEOFZHAD-UHFFFAOYSA-N
MW266.82 g/mol
LogP3.62
Rot. Bonds3

About 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane

1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane (PubChem CID 64945541) has the molecular formula C15H23ClN2 and a molecular weight of 266.82 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane
PubChem CID64945541
Molecular FormulaC15H23ClN2
Molecular Weight266.82 g/mol
Exact Mass266.15
IUPAC Name1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane
SMILESCCCC1CN(c2cccc(Cl)c2C)CCCN1
InChIInChI=1S/C15H23ClN2/c1-3-6-13-11-18(10-5-9-17-13)15-8-4-7-14(16)12(15)2/h4,7-8,13,17H,3,5-6,9-11H2,1-2H3
InChIKeyFLYMQCGEOFZHAD-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.82
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-2-methylphenyl)-2-methyl-5-propylpiperazine
CID 64935839
1-(2-bromo-4-methylphenyl)-3-propyl-1,4-diazepane
CID 64944752
3-propyl-1-[2-(trifluoromethoxy)phenyl]-1,4-diazepane
CID 64943289
1-(2,6-dichloro-4-fluorophenyl)-3-propyl-1,4-diazepane
CID 83081285
1-(2,4-difluorophenyl)-3-propyl-1,4-diazepane
CID 64943890
1-[(2-chloro-6-fluorophenyl)methyl]-3-propyl-1,4-diazepane
CID 64870681
1-(4-bromo-2-fluorophenyl)-3-propyl-1,4-diazepane
CID 64943768
1-(4-bromo-2-ethylphenyl)-3-propyl-1,4-diazepane
CID 81289696
1-[1-(2-chlorophenyl)ethyl]-3-propyl-1,4-diazepane
CID 64943637
1-(4-fluoro-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64942694
1-(5-bromo-2-methoxyphenyl)-3-propyl-1,4-diazepane
CID 64945407
3-ethyl-1-(2-fluorophenyl)-1,4-diazepane
CID 64942718

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane (CID 64945541) is 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane is CCCC1CN(c2cccc(Cl)c2C)CCCN1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane?
The InChIKey is FLYMQCGEOFZHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2/c1-3-6-13-11-18(10-5-9-17-13)15-8-4-7-14(16)12(15)2/h4,7-8,13,17H,3,5-6,9-11H2,1-2H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane?
1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane has a molecular weight of 266.82 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-propyl-1,4-diazepane is sourced from PubChem (CID 64945541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).