1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane

C15H24N2 — CID 64858807

IUPAC1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
SMILESCc1ccc(C)c(CN2CCCNC(C)C2)c1
InChIInChI=1S/C15H24N2/c1-12-5-6-13(2)15(9-12)11-17-8-4-7-16-14(3)10-17/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3
InChIKeyVODXWMYWLUTMTM-UHFFFAOYSA-N
MW232.37 g/mol
LogP2.49
Rot. Bonds2

About 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane

1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane (PubChem CID 64858807) has the molecular formula C15H24N2 and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
PubChem CID64858807
Molecular FormulaC15H24N2
Molecular Weight232.37 g/mol
Exact Mass232.19
IUPAC Name1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane
SMILESCc1ccc(C)c(CN2CCCNC(C)C2)c1
InChIInChI=1S/C15H24N2/c1-12-5-6-13(2)15(9-12)11-17-8-4-7-16-14(3)10-17/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3
InChIKeyVODXWMYWLUTMTM-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-3,5-dimethylpiperazine
CID 63863135
(3S)-1-[(5-fluoro-2-methylphenyl)methyl]-3-methylpiperazine
CID 103947576
1-[(2-fluoro-5-methylphenyl)methyl]-3-methylpiperazine
CID 83811097
3-tert-butyl-1-[(2,5-dimethylphenyl)methyl]piperazine
CID 64834227
1-[(2-methoxy-5-methylphenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924453
1-[(2,5-dimethylphenyl)methyl]pyrrolidin-3-ol
CID 24904964
3-cyclopropyl-1-[(5-fluoro-2-methylphenyl)methyl]-1,4-diazepane
CID 105375757
1-[(2,4-dimethylphenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 60977609
1-[1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl]-N-methylethanamine
CID 63853047
1-[(4-iodophenyl)methyl]-3-methyl-1,4-diazepane
CID 65491766
N-[[1-[(2,5-dimethylphenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-2-amine
CID 62591476
1-[(2,5-dimethylphenyl)methyl]-2-pyrrolidin-2-ylpyrrolidine
CID 55054099

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane?
The IUPAC name of 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane (CID 64858807) is 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane.
What is the SMILES notation for 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane?
The canonical SMILES for 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane is Cc1ccc(C)c(CN2CCCNC(C)C2)c1.
What is the InChIKey of 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane?
The InChIKey is VODXWMYWLUTMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2/c1-12-5-6-13(2)15(9-12)11-17-8-4-7-16-14(3)10-17/h5-6,9,14,16H,4,7-8,10-11H2,1-3H3.
What are the key properties of 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane?
1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane has a molecular weight of 232.37 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethylphenyl)methyl]-3-methyl-1,4-diazepane is sourced from PubChem (CID 64858807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).