N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine

C15H19N3O2 — CID 170867091

IUPACN,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine
SMILESCN(C)CCCc1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2/c1-16(2)10-4-8-13-9-5-11-17(13)14-6-3-7-15(12-14)18(19)20/h3,5-7,9,11-12H,4,8,10H2,1-2H3
InChIKeyFKJUUWJDQTVLKY-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.88
Rot. Bonds6

About N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine

N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine (PubChem CID 170867091) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine
PubChem CID170867091
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine
SMILESCN(C)CCCc1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O2/c1-16(2)10-4-8-13-9-5-11-17(13)14-6-3-7-15(12-14)18(19)20/h3,5-7,9,11-12H,4,8,10H2,1-2H3
InChIKeyFKJUUWJDQTVLKY-UHFFFAOYSA-N
XLogP2.88
TPSA51.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.88
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one
CID 90395572
2-[3-(dimethylamino)propyl-methylamino]-1-(3-nitrophenyl)ethanone
CID 63699021
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
3-(2-methoxy-4-nitrophenyl)-N,N-dimethylpropan-1-amine
CID 170865540
[1-(4-nitrophenyl)pyrrol-2-yl]methanol
CID 894394
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 43180684
dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol
CID 2785310
1-(3-nitrophenyl)pyrrole-3-carbaldehyde
CID 13250027
N',N'-dimethyl-N-[4-(3-nitrophenoxy)butyl]ethane-1,2-diamine
CID 2966104
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
2-(dimethylamino)-1-(3-nitrophenyl)ethanone
CID 43219662

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine (CID 170867091) is N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine is CN(C)CCCc1cccn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine?
The InChIKey is FKJUUWJDQTVLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-16(2)10-4-8-13-9-5-11-17(13)14-6-3-7-15(12-14)18(19)20/h3,5-7,9,11-12H,4,8,10H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine?
N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine has a molecular weight of 273.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine is sourced from PubChem (CID 170867091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).