3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine

C14H17N3O2 — CID 170878299

IUPAC3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
SMILESNCCCc1cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2/c15-9-3-6-13-7-4-10-16(13)11-12-5-1-2-8-14(12)17(18)19/h1-2,4-5,7-8,10H,3,6,9,11,15H2
InChIKeyFHTZTGIKOGPTFH-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.34
Rot. Bonds6

About 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine

3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine (PubChem CID 170878299) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
PubChem CID170878299
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
SMILESNCCCc1cccn1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2/c15-9-3-6-13-7-4-10-16(13)11-12-5-1-2-8-14(12)17(18)19/h1-2,4-5,7-8,10H,3,6,9,11,15H2
InChIKeyFHTZTGIKOGPTFH-UHFFFAOYSA-N
XLogP2.34
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.34
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 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-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

3-(2-nitrophenyl)propan-1-amine
CID 15715793
2-methyl-1-[(2-nitrophenyl)methyl]pyrrole
CID 58636935
[1-[(2-methyl-3-nitrophenyl)methyl]pyrrol-2-yl]methanamine
CID 66410135
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
2-methoxy-N-[[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402631
3-methyl-1-[(2-nitrophenyl)methyl]pyridin-2-imine
CID 572615
2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406053
N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
CID 60887414
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 79580068
[1-[(4-chloro-2-nitrophenyl)methyl]pyrrol-2-yl]methanol
CID 66398888
1-[1-[2-(2-nitrophenyl)ethyl]pyrrol-2-yl]butan-2-amine
CID 66403859
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine?
The IUPAC name of 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine (CID 170878299) is 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine?
The canonical SMILES for 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine is NCCCc1cccn1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine?
The InChIKey is FHTZTGIKOGPTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c15-9-3-6-13-7-4-10-16(13)11-12-5-1-2-8-14(12)17(18)19/h1-2,4-5,7-8,10H,3,6,9,11,15H2.
What are the key properties of 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine?
3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine has a molecular weight of 259.31 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine is sourced from PubChem (CID 170878299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).