1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane

C13H19ClN2 — CID 5105220

IUPAC1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
SMILESCC(c1cccc(Cl)c1)N1CCCNCC1
InChIInChI=1S/C13H19ClN2/c1-11(12-4-2-5-13(14)10-12)16-8-3-6-15-7-9-16/h2,4-5,10-11,15H,3,6-9H2,1H3
InChIKeyJBAXESNOFDKBML-UHFFFAOYSA-N
MW238.76 g/mol
LogP2.70
Rot. Bonds2

About 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane

1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane (PubChem CID 5105220) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
PubChem CID5105220
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
SMILESCC(c1cccc(Cl)c1)N1CCCNCC1
InChIInChI=1S/C13H19ClN2/c1-11(12-4-2-5-13(14)10-12)16-8-3-6-15-7-9-16/h2,4-5,10-11,15H,3,6-9H2,1H3
InChIKeyJBAXESNOFDKBML-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)-(3,5-dimethylphenyl)methyl]-1,4-diazepane
CID 4615569
1-[(3-chlorophenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 4296958
1-[(3-chlorophenyl)-(4-phenylphenyl)methyl]-1,4-diazepane
CID 3829385
1-[(3-chlorophenyl)-(2,4-dichlorophenyl)methyl]-1,4-diazepane
CID 3791498
1-[(1S)-1-(3-methylphenyl)ethyl]piperazine
CID 92754613
1-(1-naphthalen-2-ylethyl)-1,4-diazepane
CID 61058086
1-[(1S)-1-(3-fluorophenyl)ethyl]piperazine
CID 51615755
1-[(3-chlorophenyl)-(2,4,5-trimethoxyphenyl)methyl]-1,4-diazepane
CID 4586881
1-[(1R)-1-(3-chlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286241
1-[(1R)-1-(3-chlorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171286243
3-butan-2-yl-1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane
CID 64942482
1-[1-(3-chloro-4-fluorophenyl)ethyl]piperazine
CID 61057488

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane (CID 5105220) is 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane is CC(c1cccc(Cl)c1)N1CCCNCC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane?
The InChIKey is JBAXESNOFDKBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-11(12-4-2-5-13(14)10-12)16-8-3-6-15-7-9-16/h2,4-5,10-11,15H,3,6-9H2,1H3.
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane?
1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane has a molecular weight of 238.76 g/mol, XLogP of 2.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 5105220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).