6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane

C15H24N2 — CID 82475397

IUPAC6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane
SMILESCc1ccc(C)c(CC2(C)CNCCNC2)c1
InChIInChI=1S/C15H24N2/c1-12-4-5-13(2)14(8-12)9-15(3)10-16-6-7-17-11-15/h4-5,8,16-17H,6-7,9-11H2,1-3H3
InChIKeyKSMOEOMGPMIBSQ-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.05
Rot. Bonds2

About 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane

6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane (PubChem CID 82475397) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane.

Molecular Properties

Compound Name6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane
PubChem CID82475397
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane
SMILESCc1ccc(C)c(CC2(C)CNCCNC2)c1
InChIInChI=1S/C15H24N2/c1-12-4-5-13(2)14(8-12)9-15(3)10-16-6-7-17-11-15/h4-5,8,16-17H,6-7,9-11H2,1-3H3
InChIKeyKSMOEOMGPMIBSQ-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-dimethylphenyl)methyl]-3-(2-methylphenyl)azetidine
CID 79460651
3-[(2,5-dimethylphenyl)methyl]piperidine-3-carboxylic acid
CID 63132715
2-(2,5-dimethylphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
CID 116570098
[1-[(2,5-dimethylphenyl)methyl]cyclopentyl]methanamine
CID 62725292
6-[(2,4-dimethoxyphenyl)methyl]-6-methyl-1,4-diazepane
CID 82486393
2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene
CID 66050873
2-[(2,5-dimethylphenyl)methyl]piperazine
CID 82282920
8-[(2,5-dimethylphenyl)methyl]spiro[4.5]decan-8-ol
CID 114819189
1-(2,5-dimethylphenyl)-N-[(1-methylcyclohexyl)methyl]methanamine
CID 114094777
6-[(2-methoxy-5-propan-2-ylphenyl)methyl]-6-methyl-1,4-diazepane
CID 98020438
1-[(2,5-dimethylphenyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 65085641
1-[(2,5-dimethylphenyl)methyl]-2-methylcyclohexan-1-amine
CID 54958154

Frequently Asked Questions

What is the IUPAC name of 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane?
The IUPAC name of 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane (CID 82475397) is 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane.
What is the SMILES notation for 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane?
The canonical SMILES for 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane is Cc1ccc(C)c(CC2(C)CNCCNC2)c1.
What is the InChIKey of 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane?
The InChIKey is KSMOEOMGPMIBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-12-4-5-13(2)14(8-12)9-15(3)10-16-6-7-17-11-15/h4-5,8,16-17H,6-7,9-11H2,1-3H3.
What are the key properties of 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane?
6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane has a molecular weight of 232.37 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,5-dimethylphenyl)methyl]-6-methyl-1,4-diazepane is sourced from PubChem (CID 82475397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).