1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine

C15H16BrClN2 — CID 115126569

IUPAC1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine
SMILESCc1cc(N(C)Cc2cccc(Br)c2)c(N)cc1Cl
InChIInChI=1S/C15H16BrClN2/c1-10-6-15(14(18)8-13(10)17)19(2)9-11-4-3-5-12(16)7-11/h3-8H,9,18H2,1-2H3
InChIKeyNUBHNSNQMNBCSX-UHFFFAOYSA-N
MW339.66 g/mol
LogP4.63
Rot. Bonds3

About 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine

1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine (PubChem CID 115126569) has the molecular formula C15H16BrClN2 and a molecular weight of 339.66 g/mol. Its IUPAC name is 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine
PubChem CID115126569
Molecular FormulaC15H16BrClN2
Molecular Weight339.66 g/mol
Exact Mass338.02
IUPAC Name1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine
SMILESCc1cc(N(C)Cc2cccc(Br)c2)c(N)cc1Cl
InChIInChI=1S/C15H16BrClN2/c1-10-6-15(14(18)8-13(10)17)19(2)9-11-4-3-5-12(16)7-11/h3-8H,9,18H2,1-2H3
InChIKeyNUBHNSNQMNBCSX-UHFFFAOYSA-N
XLogP4.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
2-N-[(3-bromophenyl)methyl]-2-N,4-dimethylpyridine-2,5-diamine
CID 79173849
3-amino-4-[(3-bromophenyl)methyl-methylamino]benzamide
CID 61415810
2-(aminomethyl)-N-[(3-bromophenyl)methyl]-5-chloro-N-methylaniline
CID 63081281
1-N-benzyl-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66079317
2-(1-aminoethyl)-5-bromo-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 82972205
[2-[(3-bromophenyl)methyl-methylamino]-5-chlorophenyl]methanol
CID 114845322
N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81148254
3-[[(3-bromophenyl)methyl-methylamino]methyl]-4-chloroaniline
CID 61415895
N-[(3-bromophenyl)methyl]-N,3-dimethylaniline
CID 55193940
4-(2-aminoethyl)-N-[(3-bromophenyl)methyl]-N-methylaniline
CID 63786530
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N,5-dimethylbenzene-1,2-diamine
CID 103590061

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine (CID 115126569) is 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine is Cc1cc(N(C)Cc2cccc(Br)c2)c(N)cc1Cl.
What is the InChIKey of 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine?
The InChIKey is NUBHNSNQMNBCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2/c1-10-6-15(14(18)8-13(10)17)19(2)9-11-4-3-5-12(16)7-11/h3-8H,9,18H2,1-2H3.
What are the key properties of 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine?
1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine has a molecular weight of 339.66 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromophenyl)methyl]-4-chloro-1-N,5-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 115126569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).