2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine

C17H14Cl2N2 — CID 3435704

IUPAC2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine
SMILESCc1ccc(C2=Nc3ccccc3NC(C(Cl)Cl)=C2)cc1
InChIInChI=1S/C17H14Cl2N2/c1-11-6-8-12(9-7-11)15-10-16(17(18)19)21-14-5-3-2-4-13(14)20-15/h2-10,17,21H,1H3
InChIKeyPSMDCHBPIDCVEJ-UHFFFAOYSA-N
MW317.22 g/mol
LogP5.23
Rot. Bonds2

About 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine

2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine (PubChem CID 3435704) has the molecular formula C17H14Cl2N2 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine.

Molecular Properties

Compound Name2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine
PubChem CID3435704
Molecular FormulaC17H14Cl2N2
Molecular Weight317.22 g/mol
Exact Mass316.05
IUPAC Name2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine
SMILESCc1ccc(C2=Nc3ccccc3NC(C(Cl)Cl)=C2)cc1
InChIInChI=1S/C17H14Cl2N2/c1-11-6-8-12(9-7-11)15-10-16(17(18)19)21-14-5-3-2-4-13(14)20-15/h2-10,17,21H,1H3
InChIKeyPSMDCHBPIDCVEJ-UHFFFAOYSA-N
XLogP5.23
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.22
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,4-bis(4-chlorophenyl)-1H-1,5-benzodiazepine
CID 100817143
1-methyl-2,10-dihydrophenazine
CID 140977619
2-[4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2-yl]phenol
CID 135510753
2,6-dimethyl-5,12-dihydroindolo[3,2-b][1,5]benzodiazepine
CID 137190282
6-(4-methylphenyl)-11H-pyrido[2,3-b][1,4]benzodiazepine
CID 135626376
2-butyl-2,3-bis(4-methylphenyl)-1H-quinoxaline
CID 146412109
2,3-diphenyl-10H-pyrido[3,4-b]quinoxaline
CID 67339660
4-phenyl-N-(1-phenylethyl)-1,3-dihydro-1,5-benzodiazepin-2-imine
CID 137314288
3-(3-chlorophenyl)-2-methyl-1H-1,5-benzodiazepin-4-amine
CID 17198359
methyl 2-[4-[(4-methylphenyl)methylsulfanyl]-1H-1,5-benzodiazepin-2-yl]acetate
CID 53033481
4-propan-2-yl-1,3-dihydro-1,5-benzodiazepin-2-one
CID 22288234
1,1-dichloroethane;1,4-xylene
CID 70558607

Frequently Asked Questions

What is the IUPAC name of 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine?
The IUPAC name of 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine (CID 3435704) is 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine.
What is the SMILES notation for 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine?
The canonical SMILES for 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine is Cc1ccc(C2=Nc3ccccc3NC(C(Cl)Cl)=C2)cc1.
What is the InChIKey of 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine?
The InChIKey is PSMDCHBPIDCVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2/c1-11-6-8-12(9-7-11)15-10-16(17(18)19)21-14-5-3-2-4-13(14)20-15/h2-10,17,21H,1H3.
What are the key properties of 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine?
2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine has a molecular weight of 317.22 g/mol, XLogP of 5.23, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dichloromethyl)-4-(4-methylphenyl)-1H-1,5-benzodiazepine is sourced from PubChem (CID 3435704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).