N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine

C15H18BrN3O2 — CID 114382292

IUPACN-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18BrN3O2/c1-2-7-17-10-14-4-3-8-18(14)11-12-5-6-13(16)9-15(12)19(20)21/h3-6,8-9,17H,2,7,10-11H2,1H3
InChIKeyLZHQIRLMKLCXQL-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.71
Rot. Bonds7

About N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine

N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 114382292) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
PubChem CID114382292
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC NameN-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cccn1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18BrN3O2/c1-2-7-17-10-14-4-3-8-18(14)11-12-5-6-13(16)9-15(12)19(20)21/h3-6,8-9,17H,2,7,10-11H2,1H3
InChIKeyLZHQIRLMKLCXQL-UHFFFAOYSA-N
XLogP3.71
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 114382302
N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66400792
2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402631
N-[(4-bromo-2-nitrophenyl)methyl]-3-pyrazol-1-ylpropan-1-amine
CID 114381510
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 79702544
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402923
3-[(4-bromo-2-nitrophenyl)methylamino]propane-1-sulfonamide
CID 114385628
N-[(4-bromo-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 114381112
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413517
N-[[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
CID 66403172

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine (CID 114382292) is N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine is CCCNCc1cccn1Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
The InChIKey is LZHQIRLMKLCXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-2-7-17-10-14-4-3-8-18(14)11-12-5-6-13(16)9-15(12)19(20)21/h3-6,8-9,17H,2,7,10-11H2,1H3.
What are the key properties of N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine?
N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 352.23 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 114382292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).