3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

C19H24N2 — CID 82249082

IUPAC3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc(CN2CC(C)NCc3cc(C)ccc32)c1
InChIInChI=1S/C19H24N2/c1-14-5-4-6-17(9-14)13-21-12-16(3)20-11-18-10-15(2)7-8-19(18)21/h4-10,16,20H,11-13H2,1-3H3
InChIKeyHRAYBYQAPXWEKR-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.80
Rot. Bonds2

About 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine

3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (PubChem CID 82249082) has the molecular formula C19H24N2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.

Molecular Properties

Compound Name3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
PubChem CID82249082
Molecular FormulaC19H24N2
Molecular Weight280.42 g/mol
Exact Mass280.19
IUPAC Name3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
SMILESCc1cccc(CN2CC(C)NCc3cc(C)ccc32)c1
InChIInChI=1S/C19H24N2/c1-14-5-4-6-17(9-14)13-21-12-16(3)20-11-18-10-15(2)7-8-19(18)21/h4-10,16,20H,11-13H2,1-3H3
InChIKeyHRAYBYQAPXWEKR-UHFFFAOYSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82241399
3-[[(3R)-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl]methyl]phenol
CID 129372924
3-[(3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)methyl]benzonitrile
CID 107388954
3-(3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)-N,N-dimethylpropan-1-amine
CID 82246275
3,7-dimethyl-1-(2-phenoxyethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82251727
3-methyl-1-[(3-methylphenyl)methyl]piperazine
CID 64834386
1-[(4-chlorophenyl)methyl]-3-methyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79015066
1-cyclohexyl-3,7-dimethyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 82245752
3-methyl-1-(thiophen-3-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79906498
5-methyl-1-[(3-methylphenyl)methyl]-1,3-diazinane-2,4-dione
CID 76875693
5-methyl-1-[(3-methylphenyl)methyl]-2-propylpiperazine
CID 64844892
3-methyl-1-(thiophen-2-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79907091

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The IUPAC name of 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine (CID 82249082) is 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine.
What is the SMILES notation for 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The canonical SMILES for 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is Cc1cccc(CN2CC(C)NCc3cc(C)ccc32)c1.
What is the InChIKey of 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
The InChIKey is HRAYBYQAPXWEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2/c1-14-5-4-6-17(9-14)13-21-12-16(3)20-11-18-10-15(2)7-8-19(18)21/h4-10,16,20H,11-13H2,1-3H3.
What are the key properties of 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine?
3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine has a molecular weight of 280.42 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[(3-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine is sourced from PubChem (CID 82249082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).