1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine

C15H18BrN3O2 — CID 114382308

IUPAC1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18BrN3O2/c1-2-3-14(17)11-6-7-18(9-11)10-12-4-5-13(16)8-15(12)19(20)21/h4-9,14H,2-3,10,17H2,1H3
InChIKeyGYDRIRIRUJAVJU-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.01
Rot. Bonds6

About 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 114382308) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID114382308
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(N)c1ccn(Cc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18BrN3O2/c1-2-3-14(17)11-6-7-18(9-11)10-12-4-5-13(16)8-15(12)19(20)21/h4-9,14H,2-3,10,17H2,1H3
InChIKeyGYDRIRIRUJAVJU-UHFFFAOYSA-N
XLogP4.01
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-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

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 114382309
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109513
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 114382278
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108923
[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
CID 114382279
1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine
CID 104801337
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
CID 114381555
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 107307293
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 114382302
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine (CID 114382308) is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(N)c1ccn(Cc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is GYDRIRIRUJAVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-3-14(17)11-6-7-18(9-11)10-12-4-5-13(16)8-15(12)19(20)21/h4-9,14H,2-3,10,17H2,1H3.
What are the key properties of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 352.23 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 114382308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).