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

C16H19BrN2O — CID 115125451

IUPAC4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine
SMILESCCc1cc(CNc2ccc(Br)cc2N)ccc1OC
InChIInChI=1S/C16H19BrN2O/c1-3-12-8-11(4-7-16(12)20-2)10-19-15-6-5-13(17)9-14(15)18/h4-9,19H,3,10,18H2,1-2H3
InChIKeyXMVBLPHQQBTWFC-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.21
Rot. Bonds5

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

4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine (PubChem CID 115125451) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine
PubChem CID115125451
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine
SMILESCCc1cc(CNc2ccc(Br)cc2N)ccc1OC
InChIInChI=1S/C16H19BrN2O/c1-3-12-8-11(4-7-16(12)20-2)10-19-15-6-5-13(17)9-14(15)18/h4-9,19H,3,10,18H2,1-2H3
InChIKeyXMVBLPHQQBTWFC-UHFFFAOYSA-N
XLogP4.21
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 ≤ 54.21
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

4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2-ethylaniline
CID 81291722
1-N-[(3-bromo-4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115125046
2,4-dibromo-N-[(3,4-dimethoxyphenyl)methyl]aniline
CID 43683051
2-[(3-amino-4-methoxyphenyl)methylamino]-4-bromobenzamide
CID 114906872
3-amino-4-[(5-bromo-2-methoxyphenyl)methylamino]benzonitrile
CID 115127457
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
2-bromo-4-[(4-bromo-2-ethylanilino)methyl]-6-methoxyphenol
CID 81287311
4-[(5-bromo-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61059476
4-bromo-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343041
4-[(5-bromo-2-methoxyanilino)methyl]benzamide
CID 61059474
3-N-[(5-bromo-2-methoxyphenyl)methyl]-6-methylpyridine-2,3-diamine
CID 11551527

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine (CID 115125451) is 4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine is CCc1cc(CNc2ccc(Br)cc2N)ccc1OC.
What is the InChIKey of 4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine?
The InChIKey is XMVBLPHQQBTWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-3-12-8-11(4-7-16(12)20-2)10-19-15-6-5-13(17)9-14(15)18/h4-9,19H,3,10,18H2,1-2H3.
What are the key properties of 4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine?
4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine has a molecular weight of 335.25 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 115125451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).