4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine

C16H19BrN2O — CID 115125520

IUPAC4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine
SMILESCCOc1ccc(CCNc2ccc(Br)cc2N)cc1
InChIInChI=1S/C16H19BrN2O/c1-2-20-14-6-3-12(4-7-14)9-10-19-16-8-5-13(17)11-15(16)18/h3-8,11,19H,2,9-10,18H2,1H3
InChIKeyDYNQZRPWXFBNHQ-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.08
Rot. Bonds6

About 4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine

4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine (PubChem CID 115125520) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is 4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine
PubChem CID115125520
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC Name4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine
SMILESCCOc1ccc(CCNc2ccc(Br)cc2N)cc1
InChIInChI=1S/C16H19BrN2O/c1-2-20-14-6-3-12(4-7-14)9-10-19-16-8-5-13(17)11-15(16)18/h3-8,11,19H,2,9-10,18H2,1H3
InChIKeyDYNQZRPWXFBNHQ-UHFFFAOYSA-N
XLogP4.08
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.08
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-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
4-bromo-1-N-[2-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine
CID 115125527
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349
4-bromo-1-N-ethylbenzene-1,2-diamine
CID 11816737
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
CID 28902518
4-bromo-1-N-(2-ethoxy-2-methylpropyl)benzene-1,2-diamine
CID 114940519
N-(4-bromo-2-fluorophenyl)-3-(4-ethoxyphenyl)propanamide
CID 53267566
4-bromo-1-N-[2-(furan-2-yl)ethyl]benzene-1,2-diamine
CID 61469654
4-bromo-1-N-[(3-ethyl-4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 115125451
5-bromo-N-[(4-ethoxyphenyl)methyl]-2-methoxyaniline
CID 61060250
4-bromo-1-N-[2-(3-methylthiophen-2-yl)ethyl]benzene-1,2-diamine
CID 115125536
butyl N-[2-(2-amino-4-bromoanilino)ethyl]carbamate
CID 142707705

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine (CID 115125520) is 4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine is CCOc1ccc(CCNc2ccc(Br)cc2N)cc1.
What is the InChIKey of 4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine?
The InChIKey is DYNQZRPWXFBNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-2-20-14-6-3-12(4-7-14)9-10-19-16-8-5-13(17)11-15(16)18/h3-8,11,19H,2,9-10,18H2,1H3.
What are the key properties of 4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine?
4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine has a molecular weight of 335.25 g/mol, XLogP of 4.08, 6 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-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 115125520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).