1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine

C12H13N3O2 — CID 66408092

IUPAC1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cc[nH]c2)cc1
InChIInChI=1S/C12H13N3O2/c16-15(17)12-3-1-10(2-4-12)7-14-9-11-5-6-13-8-11/h1-6,8,13-14H,7,9H2
InChIKeyNISYWACCXWZATB-UHFFFAOYSA-N
MW231.26 g/mol
LogP2.21
Rot. Bonds5

About 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine

1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine (PubChem CID 66408092) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
PubChem CID66408092
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine
SMILESO=[N+]([O-])c1ccc(CNCc2cc[nH]c2)cc1
InChIInChI=1S/C12H13N3O2/c16-15(17)12-3-1-10(2-4-12)7-14-9-11-5-6-13-8-11/h1-6,8,13-14H,7,9H2
InChIKeyNISYWACCXWZATB-UHFFFAOYSA-N
XLogP2.21
TPSA70.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 52.21
H-Bond Donors ≤ 52
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 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine 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

4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66409169
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
4-[(1H-pyrrol-3-ylmethylamino)methyl]aniline
CID 115212481
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
(E)-3-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)prop-2-enamide
CID 106385535
N-(1H-imidazol-2-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 23079310
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 107042182
N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
N-(1H-imidazol-5-ylmethyl)-1-(4-nitrophenyl)methanamine
CID 55109637

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine?
The IUPAC name of 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine (CID 66408092) is 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine.
What is the SMILES notation for 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine?
The canonical SMILES for 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine is O=[N+]([O-])c1ccc(CNCc2cc[nH]c2)cc1.
What is the InChIKey of 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine?
The InChIKey is NISYWACCXWZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c16-15(17)12-3-1-10(2-4-12)7-14-9-11-5-6-13-8-11/h1-6,8,13-14H,7,9H2.
What are the key properties of 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine?
1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine has a molecular weight of 231.26 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-N-(1H-pyrrol-3-ylmethyl)methanamine is sourced from PubChem (CID 66408092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).