1-(3-chlorophenyl)-4-methyl-1,4-diazepane

C12H17ClN2 — CID 141138557

IUPAC1-(3-chlorophenyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2/c1-14-6-3-7-15(9-8-14)12-5-2-4-11(13)10-12/h2,4-5,10H,3,6-9H2,1H3
InChIKeyFONTXQHVOIWAOL-UHFFFAOYSA-N
MW224.74 g/mol
LogP2.48
Rot. Bonds1

About 1-(3-chlorophenyl)-4-methyl-1,4-diazepane

1-(3-chlorophenyl)-4-methyl-1,4-diazepane (PubChem CID 141138557) has the molecular formula C12H17ClN2 and a molecular weight of 224.74 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-methyl-1,4-diazepane
PubChem CID141138557
Molecular FormulaC12H17ClN2
Molecular Weight224.74 g/mol
Exact Mass224.11
IUPAC Name1-(3-chlorophenyl)-4-methyl-1,4-diazepane
SMILESCN1CCCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C12H17ClN2/c1-14-6-3-7-15(9-8-14)12-5-2-4-11(13)10-12/h2,4-5,10H,3,6-9H2,1H3
InChIKeyFONTXQHVOIWAOL-UHFFFAOYSA-N
XLogP2.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.74
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chlorophenyl)azonane
CID 145391535
1-methyl-4-(3-methylphenyl)-1,4-diazepane
CID 118420862
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 19138163
1-(3-chlorophenyl)-4-methylpiperazine;tricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-amine
CID 174382709
3-[4-(3-chlorophenyl)piperazin-1-yl]-5-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945819
[4-(3-chlorophenyl)piperazin-1-yl]-[(3S)-1-methylpiperidin-3-yl]methanone
CID 96588891
1-[3-chloro-5-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanone
CID 110453059
1-[3-(2,6-dichlorophenyl)phenyl]-4-methylpiperazine
CID 174707727
4-chloro-2-(4-methyl-1,4-diazepan-1-yl)aniline
CID 115468464
1-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958404
1-(3-chlorophenyl)-4-(trifluoromethyl)piperazine
CID 174396621
N-(3-chlorophenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 118723665

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-methyl-1,4-diazepane?
The IUPAC name of 1-(3-chlorophenyl)-4-methyl-1,4-diazepane (CID 141138557) is 1-(3-chlorophenyl)-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(3-chlorophenyl)-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(3-chlorophenyl)-4-methyl-1,4-diazepane is CN1CCCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-(3-chlorophenyl)-4-methyl-1,4-diazepane?
The InChIKey is FONTXQHVOIWAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-14-6-3-7-15(9-8-14)12-5-2-4-11(13)10-12/h2,4-5,10H,3,6-9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-methyl-1,4-diazepane?
1-(3-chlorophenyl)-4-methyl-1,4-diazepane has a molecular weight of 224.74 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-methyl-1,4-diazepane is sourced from PubChem (CID 141138557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).