1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine

C16H18BrClN2 — CID 66158897

IUPAC1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1cc(Cl)ccc1Br
InChIInChI=1S/C16H18BrClN2/c1-11-8-14(20(2)3)5-7-16(11)19-10-12-9-13(18)4-6-15(12)17/h4-9,19H,10H2,1-3H3
InChIKeyXZLPHVKUZQKMCO-UHFFFAOYSA-N
MW353.69 g/mol
LogP5.09
Rot. Bonds4

About 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine

1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine (PubChem CID 66158897) has the molecular formula C16H18BrClN2 and a molecular weight of 353.69 g/mol. Its IUPAC name is 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
PubChem CID66158897
Molecular FormulaC16H18BrClN2
Molecular Weight353.69 g/mol
Exact Mass352.03
IUPAC Name1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
SMILESCc1cc(N(C)C)ccc1NCc1cc(Cl)ccc1Br
InChIInChI=1S/C16H18BrClN2/c1-11-8-14(20(2)3)5-7-16(11)19-10-12-9-13(18)4-6-15(12)17/h4-9,19H,10H2,1-3H3
InChIKeyXZLPHVKUZQKMCO-UHFFFAOYSA-N
XLogP5.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.69
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-N-[(4-bromo-3-fluorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 81436141
4-chloro-N-[[4-(dimethylamino)phenyl]methyl]-2-methylaniline
CID 5209751
4-N,4-N,2-trimethyl-1-N-[(2,4,5-trimethylphenyl)methyl]benzene-1,4-diamine
CID 43779648
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2-methylaniline
CID 66161311
4-N,4-N,2-trimethyl-1-N-[(2-methylphenyl)methyl]benzene-1,4-diamine
CID 43676922
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
1-N-[(2,6-dichlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 43676987
2-[[4-(dimethylamino)-2-methylanilino]methyl]phenol
CID 43676965
N-[(2-bromo-5-chlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 66160456
N-[(2-bromo-5-chlorophenyl)methyl]-4-methylpyridin-3-amine
CID 66161162
1-N-[(3-bromofuran-2-yl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 103817730
3-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N-dimethylpyridine-3,4-diamine
CID 66159679

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine (CID 66158897) is 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine is Cc1cc(N(C)C)ccc1NCc1cc(Cl)ccc1Br.
What is the InChIKey of 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
The InChIKey is XZLPHVKUZQKMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2/c1-11-8-14(20(2)3)5-7-16(11)19-10-12-9-13(18)4-6-15(12)17/h4-9,19H,10H2,1-3H3.
What are the key properties of 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine?
1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine has a molecular weight of 353.69 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(2-bromo-5-chlorophenyl)methyl]-4-N,4-N,2-trimethylbenzene-1,4-diamine is sourced from PubChem (CID 66158897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).