1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane

C15H24N2 — CID 82289921

IUPAC1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
SMILESCc1ccc(CCN2CCCNCC2)cc1C
InChIInChI=1S/C15H24N2/c1-13-4-5-15(12-14(13)2)6-10-17-9-3-7-16-8-11-17/h4-5,12,16H,3,6-11H2,1-2H3
InChIKeyIRQMYMPGQHSSOJ-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.14
Rot. Bonds3

About 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane

1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane (PubChem CID 82289921) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
PubChem CID82289921
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
SMILESCc1ccc(CCN2CCCNCC2)cc1C
InChIInChI=1S/C15H24N2/c1-13-4-5-15(12-14(13)2)6-10-17-9-3-7-16-8-11-17/h4-5,12,16H,3,6-11H2,1-2H3
InChIKeyIRQMYMPGQHSSOJ-UHFFFAOYSA-N
XLogP2.14
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(4-methylphenyl)ethyl]-1,4-diazepane
CID 82079414
1-[2-(4-bromo-3-methylphenyl)ethyl]piperazine
CID 82264462
1-[2-(3-ethyl-4-methylphenyl)ethyl]piperazine
CID 84696121
1-[2-(4-tert-butylphenyl)ethyl]-1,4-diazepane
CID 82090319
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzothiazole
CID 98033974
1-[2-(4-propan-2-ylphenyl)ethyl]-1,4-diazepane
CID 82086321
1-[2-(3-chloro-4-fluorophenyl)ethyl]-1,4-diazepane
CID 82482788
5-[2-(1,4-diazepan-1-yl)ethyl]-2-methyl-1,3-benzoxazole
CID 82500375
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine
CID 82130408
1-[3-(3,4-dimethylphenoxy)propyl]-1,4-diazepane
CID 43162422
5-[2-(1,4-diazepan-1-yl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 98033822
1-(2-phenylethyl)-1,4,8,11-tetrazacyclotetradecane
CID 14869439

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane (CID 82289921) is 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane is Cc1ccc(CCN2CCCNCC2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane?
The InChIKey is IRQMYMPGQHSSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-13-4-5-15(12-14(13)2)6-10-17-9-3-7-16-8-11-17/h4-5,12,16H,3,6-11H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane?
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane has a molecular weight of 232.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane is sourced from PubChem (CID 82289921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).