(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine

C13H17BrN2O2 — CID 103092672

IUPAC(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C=C/c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O2/c1-3-8-15-10(2)4-5-11-6-7-12(14)9-13(11)16(17)18/h4-7,9-10,15H,3,8H2,1-2H3/b5-4+
InChIKeyLGPXIKRROVCCGV-SNAWJCMRSA-N
MW313.19 g/mol
LogP3.76
Rot. Bonds6

About (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine

(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine (PubChem CID 103092672) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine.

Molecular Properties

Compound Name(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine
PubChem CID103092672
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine
SMILESCCCNC(C)/C=C/c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17BrN2O2/c1-3-8-15-10(2)4-5-11-6-7-12(14)9-13(11)16(17)18/h4-7,9-10,15H,3,8H2,1-2H3/b5-4+
InChIKeyLGPXIKRROVCCGV-SNAWJCMRSA-N
XLogP3.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 65342886
4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 114385842
(E)-4-(5-nitrofuran-2-yl)-N-propylbut-3-en-2-amine
CID 103092876
1-(6-bromo-3-nitroquinolin-4-yl)-N-propylpropan-2-amine
CID 63200316
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
CID 114385867
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
CID 114385821
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
CID 114385835
(Z)-3-(4-bromo-2-nitrophenyl)-2-methylprop-2-en-1-amine
CID 114385854
3-(4-bromo-2-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 114382016
(E)-4-(4,5-dibromothiophen-2-yl)-N-propylbut-3-en-2-amine
CID 103092752
N-(6-bromo-3-nitroquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664666
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine?
The IUPAC name of (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine (CID 103092672) is (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine.
What is the SMILES notation for (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine?
The canonical SMILES for (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine is CCCNC(C)/C=C/c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine?
The InChIKey is LGPXIKRROVCCGV-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-3-8-15-10(2)4-5-11-6-7-12(14)9-13(11)16(17)18/h4-7,9-10,15H,3,8H2,1-2H3/b5-4+.
What are the key properties of (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine?
(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine has a molecular weight of 313.19 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine is sourced from PubChem (CID 103092672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).