4-bromo-2-N-propylbenzene-1,2-diamine

C9H13BrN2 — CID 65343342

IUPAC4-bromo-2-N-propylbenzene-1,2-diamine
SMILESCCCNc1cc(Br)ccc1N
InChIInChI=1S/C9H13BrN2/c1-2-5-12-9-6-7(10)3-4-8(9)11/h3-4,6,12H,2,5,11H2,1H3
InChIKeyQMTOIMSNOIWAIO-UHFFFAOYSA-N
MW229.12 g/mol
LogP2.85
Rot. Bonds3

About 4-bromo-2-N-propylbenzene-1,2-diamine

4-bromo-2-N-propylbenzene-1,2-diamine (PubChem CID 65343342) has the molecular formula C9H13BrN2 and a molecular weight of 229.12 g/mol. Its IUPAC name is 4-bromo-2-N-propylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-propylbenzene-1,2-diamine
PubChem CID65343342
Molecular FormulaC9H13BrN2
Molecular Weight229.12 g/mol
Exact Mass228.03
IUPAC Name4-bromo-2-N-propylbenzene-1,2-diamine
SMILESCCCNc1cc(Br)ccc1N
InChIInChI=1S/C9H13BrN2/c1-2-5-12-9-6-7(10)3-4-8(9)11/h3-4,6,12H,2,5,11H2,1H3
InChIKeyQMTOIMSNOIWAIO-UHFFFAOYSA-N
XLogP2.85
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-N-(2-ethoxyethyl)benzene-1,2-diamine
CID 65343271
4-methyl-2-N-propylbenzene-1,2-diamine
CID 58056820
4-bromo-2-N-(3-methoxypropyl)benzene-1,2-diamine
CID 65343412
4-(2-amino-5-bromoanilino)butan-2-ol
CID 65342417
4-bromo-2-N-[3-(dimethylamino)propyl]benzene-1,2-diamine
CID 65343096
4-bromo-2-N-(4-methoxybutyl)benzene-1,2-diamine
CID 65342774
4-bromo-2-N-(2-methylbutyl)benzene-1,2-diamine
CID 65342354
4-bromo-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine;ethane
CID 145256343
4-bromo-2-N-(4,4,4-trifluorobutyl)benzene-1,2-diamine
CID 115515448
N-[3-(2-amino-5-bromoanilino)propyl]methanesulfonamide
CID 114174825
5-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 107285802
4-bromo-2-N-(2-ethylhexyl)benzene-1,2-diamine
CID 114004564

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-propylbenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-propylbenzene-1,2-diamine (CID 65343342) is 4-bromo-2-N-propylbenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-propylbenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-propylbenzene-1,2-diamine is CCCNc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-N-propylbenzene-1,2-diamine?
The InChIKey is QMTOIMSNOIWAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2/c1-2-5-12-9-6-7(10)3-4-8(9)11/h3-4,6,12H,2,5,11H2,1H3.
What are the key properties of 4-bromo-2-N-propylbenzene-1,2-diamine?
4-bromo-2-N-propylbenzene-1,2-diamine has a molecular weight of 229.12 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-propylbenzene-1,2-diamine is sourced from PubChem (CID 65343342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).