1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine

C17H21BrN2 — CID 115125153

IUPAC1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine
SMILESCc1ccc(N(C)CCc2cc(Br)ccc2C)c(N)c1
InChIInChI=1S/C17H21BrN2/c1-12-4-7-17(16(19)10-12)20(3)9-8-14-11-15(18)6-5-13(14)2/h4-7,10-11H,8-9,19H2,1-3H3
InChIKeyOBDBAEQQVLEVSX-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.33
Rot. Bonds4

About 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine

1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine (PubChem CID 115125153) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine
PubChem CID115125153
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC Name1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine
SMILESCc1ccc(N(C)CCc2cc(Br)ccc2C)c(N)c1
InChIInChI=1S/C17H21BrN2/c1-12-4-7-17(16(19)10-12)20(3)9-8-14-11-15(18)6-5-13(14)2/h4-7,10-11H,8-9,19H2,1-3H3
InChIKeyOBDBAEQQVLEVSX-UHFFFAOYSA-N
XLogP4.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.33
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

1-N-[2-(2-bromophenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine
CID 115125164
2-N-[2-(2,5-dimethylphenyl)ethyl]-2-N-methylbenzene-1,2-diamine
CID 115124611
1-N,4-dimethyl-1-N-(2-methylsulfanylethyl)benzene-1,2-diamine
CID 112656745
1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine
CID 115125150
2-N-[2-(2,5-dimethylphenyl)ethyl]-2-N,6-dimethylpyridine-2,5-diamine
CID 115147764
2-N-methyl-2-N-[2-(2,4,5-trimethylphenyl)ethyl]benzene-1,2-diamine
CID 115124630
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N'-methyloxamide
CID 115192249
N-(bromomethyl)-2-(2,5-dimethylphenyl)-N-methylethanamine
CID 115262334
2-N-[2-(2,5-dimethylphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115132235
N-[(5-bromo-2-methoxyphenyl)methyl]-N,2,4-trimethylaniline
CID 63458833
2-N,4-dimethyl-2-N-[2-(4-methylphenyl)ethyl]benzene-1,2-diamine
CID 115126434
4-bromo-2-[(2,5-dimethylphenyl)methylsulfonyl]aniline
CID 81206936

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine (CID 115125153) is 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine is Cc1ccc(N(C)CCc2cc(Br)ccc2C)c(N)c1.
What is the InChIKey of 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine?
The InChIKey is OBDBAEQQVLEVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-12-4-7-17(16(19)10-12)20(3)9-8-14-11-15(18)6-5-13(14)2/h4-7,10-11H,8-9,19H2,1-3H3.
What are the key properties of 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine?
1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine has a molecular weight of 333.27 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(5-bromo-2-methylphenyl)ethyl]-1-N,4-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 115125153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).