1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine

C21H20Cl2N2 — CID 174756588

IUPAC1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine
SMILESCc1c(N(Cl)Cc2ccccc2)cccc1N(Cl)Cc1ccccc1
InChIInChI=1S/C21H20Cl2N2/c1-17-20(24(22)15-18-9-4-2-5-10-18)13-8-14-21(17)25(23)16-19-11-6-3-7-12-19/h2-14H,15-16H2,1H3
InChIKeyXCMIZOYWGVMFDQ-UHFFFAOYSA-N
MW371.31 g/mol
LogP6.32
Rot. Bonds6

About 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine

1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine (PubChem CID 174756588) has the molecular formula C21H20Cl2N2 and a molecular weight of 371.31 g/mol. Its IUPAC name is 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine
PubChem CID174756588
Molecular FormulaC21H20Cl2N2
Molecular Weight371.31 g/mol
Exact Mass370.10
IUPAC Name1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine
SMILESCc1c(N(Cl)Cc2ccccc2)cccc1N(Cl)Cc1ccccc1
InChIInChI=1S/C21H20Cl2N2/c1-17-20(24(22)15-18-9-4-2-5-10-18)13-8-14-21(17)25(23)16-19-11-6-3-7-12-19/h2-14H,15-16H2,1H3
InChIKeyXCMIZOYWGVMFDQ-UHFFFAOYSA-N
XLogP6.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.31
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174756650
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CID 71247731
1-benzyl-1,2,2-trimethylhydrazine
CID 23468062
2-(N-benzyl-2,3-dimethylanilino)benzoic acid
CID 163729713
3-[benzyl(2-hydroxyethyl)amino]-2-methylphenol
CID 141277151
3-N-benzyl-2-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 63075720
1-benzyl-2,2-dimethyl-1-(2-methylphenyl)hydrazine
CID 139743962
N-benzyl-N-[[3-[[[3-[[bis[[3,5-bis[(dibenzylamino)methyl]phenyl]methyl]amino]methyl]-5-methylphenyl]methyl-[[3,5-bis[(dibenzylamino)methyl]phenyl]methyl]amino]methyl]-5-[(dibenzylamino)methyl]phenyl]methyl]-1-phenylmethanamine
CID 89334206
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
CID 90785154
N,N-dimethyl-1-phenylmethanamine;hydrobromide
CID 71398520
N,N-dimethyl-1-phenylmethanamine;phosphane
CID 174524909
N,N-dimethyl-1-phenylmethanamine;tetrahydrochloride
CID 172854351

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine (CID 174756588) is 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine is Cc1c(N(Cl)Cc2ccccc2)cccc1N(Cl)Cc1ccccc1.
What is the InChIKey of 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine?
The InChIKey is XCMIZOYWGVMFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2/c1-17-20(24(22)15-18-9-4-2-5-10-18)13-8-14-21(17)25(23)16-19-11-6-3-7-12-19/h2-14H,15-16H2,1H3.
What are the key properties of 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine?
1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine has a molecular weight of 371.31 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-dibenzyl-1-N,3-N-dichloro-2-methylbenzene-1,3-diamine is sourced from PubChem (CID 174756588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).