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

C13H19ClN2 — CID 764025

IUPAC1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H19ClN2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyXAAAEIFJCBWQQJ-UHFFFAOYSA-N
MW238.76 g/mol
LogP2.48
Rot. Bonds2

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

1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane (PubChem CID 764025) has the molecular formula C13H19ClN2 and a molecular weight of 238.76 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
PubChem CID764025
Molecular FormulaC13H19ClN2
Molecular Weight238.76 g/mol
Exact Mass238.12
IUPAC Name1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane
SMILESCN1CCCN(Cc2cccc(Cl)c2)CC1
InChIInChI=1S/C13H19ClN2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyXAAAEIFJCBWQQJ-UHFFFAOYSA-N
XLogP2.48
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
1-[(3-chlorophenyl)methyl]-4-methylpiperazine;oxalic acid
CID 45156065
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]boronic acid
CID 54971146
1-(2-bromoethyl)-4-[(3-chlorophenyl)methyl]piperazine
CID 80675337
4-benzyl-11-methyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 12011735
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62419784
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111358620
methanidyl-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]azanium
CID 58832495
5-chloro-2-[(4-methyl-1,4-diazepan-1-yl)methyl]phenol
CID 118140549
1-benzyl-4-methylpiperazine;methanamine
CID 174694163

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane (CID 764025) is 1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane is CN1CCCN(Cc2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane?
The InChIKey is XAAAEIFJCBWQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2/c1-15-6-3-7-16(9-8-15)11-12-4-2-5-13(14)10-12/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of 1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane?
1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane has a molecular weight of 238.76 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-4-methyl-1,4-diazepane is sourced from PubChem (CID 764025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).