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

C12H20BrN3 — CID 28902518

IUPAC4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
SMILESCCN(CC)CCNc1ccc(Br)cc1N
InChIInChI=1S/C12H20BrN3/c1-3-16(4-2)8-7-15-12-6-5-10(13)9-11(12)14/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyVKQKJOYCPNFRDB-UHFFFAOYSA-N
MW286.22 g/mol
LogP2.79
Rot. Bonds6

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

4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine (PubChem CID 28902518) has the molecular formula C12H20BrN3 and a molecular weight of 286.22 g/mol. Its IUPAC name is 4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
PubChem CID28902518
Molecular FormulaC12H20BrN3
Molecular Weight286.22 g/mol
Exact Mass285.08
IUPAC Name4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine
SMILESCCN(CC)CCNc1ccc(Br)cc1N
InChIInChI=1S/C12H20BrN3/c1-3-16(4-2)8-7-15-12-6-5-10(13)9-11(12)14/h5-6,9,15H,3-4,7-8,14H2,1-2H3
InChIKeyVKQKJOYCPNFRDB-UHFFFAOYSA-N
XLogP2.79
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.22
LogP ≤ 52.79
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
4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
CID 66111855
4-bromo-2-[2-(diethylamino)ethylamino]benzenecarbothioamide
CID 114902578
4-bromo-1-N-(2-phenylethyl)benzene-1,2-diamine
CID 28903831
N-(2-chloro-4-methylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28967872
3-N-[2-(diethylamino)ethyl]-2-methylbenzene-1,3-diamine
CID 63076066
4-bromo-1-N-[2-(4-ethoxyphenyl)ethyl]benzene-1,2-diamine
CID 115125520
N-[2-(2-aminophenyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 12714490
N',N'-diethyl-N-(2,4,6-tribromophenyl)ethane-1,2-diamine
CID 28992090
4-bromo-2-N-propylbenzene-1,2-diamine
CID 65343342
1-N-butyl-4-[3-(diethylamino)propoxy]benzene-1,2-diamine
CID 69267318
4-bromo-1-N-(3-phenylbutyl)benzene-1,2-diamine
CID 55139207

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine (CID 28902518) is 4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine is CCN(CC)CCNc1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine?
The InChIKey is VKQKJOYCPNFRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3/c1-3-16(4-2)8-7-15-12-6-5-10(13)9-11(12)14/h5-6,9,15H,3-4,7-8,14H2,1-2H3.
What are the key properties of 4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine?
4-bromo-1-N-[2-(diethylamino)ethyl]benzene-1,2-diamine has a molecular weight of 286.22 g/mol, XLogP of 2.79, 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-(diethylamino)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 28902518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).