4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine

C12H19BrN2O — CID 114940519

IUPAC4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine
SMILESCCOC(C)(C)CNc1ccc(Br)cc1N
InChIInChI=1S/C12H19BrN2O/c1-4-16-12(2,3)8-15-11-6-5-9(13)7-10(11)14/h5-7,15H,4,8,14H2,1-3H3
InChIKeyQZTPRSRRPJBIJT-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.26
Rot. Bonds5

About 4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine

4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine (PubChem CID 114940519) has the molecular formula C12H19BrN2O and a molecular weight of 287.20 g/mol. Its IUPAC name is 4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine
PubChem CID114940519
Molecular FormulaC12H19BrN2O
Molecular Weight287.20 g/mol
Exact Mass286.07
IUPAC Name4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine
SMILESCCOC(C)(C)CNc1ccc(Br)cc1N
InChIInChI=1S/C12H19BrN2O/c1-4-16-12(2,3)8-15-11-6-5-9(13)7-10(11)14/h5-7,15H,4,8,14H2,1-3H3
InChIKeyQZTPRSRRPJBIJT-UHFFFAOYSA-N
XLogP3.26
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.26
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-ethylbenzene-1,2-diamine
CID 11816737
5-bromo-N-(2-ethoxy-2-methylpropyl)-2-(trifluoromethyl)aniline
CID 107286657
5-bromo-2-(2-ethoxypropan-2-yl)aniline
CID 146422454
4-bromo-1-N-[3-(dimethylamino)-2,2-dimethylpropyl]benzene-1,2-diamine
CID 28903102
methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
5-N-(2-ethoxy-2-methylpropyl)quinoline-5,8-diamine
CID 114940553
4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine
CID 115125520
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
N-[(3-bromophenyl)methyl]-2-ethoxy-2-methylpropan-1-amine
CID 114940760
2,4-dibromo-N-(2-ethoxy-2-methylpropyl)benzamide
CID 105343041
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349
4-bromo-1-N-(3-methylbut-2-enyl)benzene-1,2-diamine
CID 106182111

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine (CID 114940519) is 4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine is CCOC(C)(C)CNc1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine?
The InChIKey is QZTPRSRRPJBIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O/c1-4-16-12(2,3)8-15-11-6-5-9(13)7-10(11)14/h5-7,15H,4,8,14H2,1-3H3.
What are the key properties of 4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine?
4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine has a molecular weight of 287.20 g/mol, XLogP of 3.26, 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-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 114940519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).