N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine

C16H21N3O2 — CID 79109371

IUPACN-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H21N3O2/c1-3-5-16(17-2)14-8-9-18(12-14)11-13-6-4-7-15(10-13)19(20)21/h4,6-10,12,16-17H,3,5,11H2,1-2H3
InChIKeyKDYHSMZCXQOWRO-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.51
Rot. Bonds7

About N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine

N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine (PubChem CID 79109371) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
PubChem CID79109371
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
SMILESCCCC(NC)c1ccn(Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H21N3O2/c1-3-5-16(17-2)14-8-9-18(12-14)11-13-6-4-7-15(10-13)19(20)21/h4,6-10,12,16-17H,3,5,11H2,1-2H3
InChIKeyKDYHSMZCXQOWRO-UHFFFAOYSA-N
XLogP3.51
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.51
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'}

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Related Compounds

2,5-dimethyl-N-[1-(3-nitrophenyl)butyl]pyrrol-1-amine
CID 79107733
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109903
1-[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79109478
1-[1-[(5-ethylthiophen-2-yl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109274
1-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-N-methylbutan-1-amine
CID 79109874
N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 43179524
2-[3-[1-(methylamino)butyl]pyrrol-1-yl]-N-pentan-2-ylacetamide
CID 79109116
3,5-dinitro-1-[(3-nitrophenyl)methyl]pyridin-4-one
CID 125114610
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
methyl 2,2-dimethyl-3-[3-[1-(methylamino)butyl]pyrrol-1-yl]propanoate
CID 79621887
N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79102455
1-[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]-N-methylpropan-1-amine
CID 79105423

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The IUPAC name of N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine (CID 79109371) is N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine.
What is the SMILES notation for N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The canonical SMILES for N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine is CCCC(NC)c1ccn(Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
The InChIKey is KDYHSMZCXQOWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-5-16(17-2)14-8-9-18(12-14)11-13-6-4-7-15(10-13)19(20)21/h4,6-10,12,16-17H,3,5,11H2,1-2H3.
What are the key properties of N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine?
N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine has a molecular weight of 287.36 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine is sourced from PubChem (CID 79109371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).