2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine

C16H19BrN2O — CID 115126408

IUPAC2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
SMILESCOc1ccc(CCNc2cc(C)ccc2N)cc1Br
InChIInChI=1S/C16H19BrN2O/c1-11-3-5-14(18)15(9-11)19-8-7-12-4-6-16(20-2)13(17)10-12/h3-6,9-10,19H,7-8,18H2,1-2H3
InChIKeyZEJPCGGRZUKUSF-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.00
Rot. Bonds5

About 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine

2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine (PubChem CID 115126408) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
PubChem CID115126408
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine
SMILESCOc1ccc(CCNc2cc(C)ccc2N)cc1Br
InChIInChI=1S/C16H19BrN2O/c1-11-3-5-14(18)15(9-11)19-8-7-12-4-6-16(20-2)13(17)10-12/h3-6,9-10,19H,7-8,18H2,1-2H3
InChIKeyZEJPCGGRZUKUSF-UHFFFAOYSA-N
XLogP4.00
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126339
1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115125046
4-chloro-2-N-[2-(3,4-dimethoxyphenyl)ethyl]benzene-1,2-diamine
CID 115468478
N'-[2-(3-bromo-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195398
1-(3-bromo-4-methoxyphenyl)-2-(2,5-dimethylphenyl)propan-2-amine
CID 63411408
2-[2-(3-bromo-4-methoxyphenyl)ethylamino]-2-methylpropan-1-ol
CID 115133534
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-5-ethylpyrimidin-2-amine
CID 59643362
2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine
CID 23104425
4-methyl-2-N-propylbenzene-1,2-diamine
CID 58056820
N-[2-(3-bromo-4-methoxyphenyl)ethyl]pteridin-4-amine
CID 58174262
3-amino-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-methylbutanamide
CID 115155049
2-(3-bromo-4-methoxyphenyl)ethanamine;(3,5-dimethylphenyl)methanamine
CID 158549441

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine?
The IUPAC name of 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine (CID 115126408) is 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine is COc1ccc(CCNc2cc(C)ccc2N)cc1Br.
What is the InChIKey of 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine?
The InChIKey is ZEJPCGGRZUKUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-11-3-5-14(18)15(9-11)19-8-7-12-4-6-16(20-2)13(17)10-12/h3-6,9-10,19H,7-8,18H2,1-2H3.
What are the key properties of 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine?
2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine has a molecular weight of 335.25 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(3-bromo-4-methoxyphenyl)ethyl]-4-methylbenzene-1,2-diamine is sourced from PubChem (CID 115126408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).