N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine

C14H17N3O2 — CID 62131512

IUPACN-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCc1cccn1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2/c1-11(15-10-14-7-4-8-16(14)2)12-5-3-6-13(9-12)17(18)19/h3-9,11,15H,10H2,1-2H3
InChIKeyCPGLAQHMULOCRO-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.78
Rot. Bonds5

About N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine

N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 62131512) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
PubChem CID62131512
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCC(NCc1cccn1C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H17N3O2/c1-11(15-10-14-7-4-8-16(14)2)12-5-3-6-13(9-12)17(18)19/h3-9,11,15H,10H2,1-2H3
InChIKeyCPGLAQHMULOCRO-UHFFFAOYSA-N
XLogP2.78
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.78
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

(1S)-1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 81372404
1-(3-chlorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 46398344
(1R)-1-(3-methoxyphenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 25264906
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60942332
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
1-(3-nitrophenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 55150037

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine (CID 62131512) is N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine is CC(NCc1cccn1C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is CPGLAQHMULOCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11(15-10-14-7-4-8-16(14)2)12-5-3-6-13(9-12)17(18)19/h3-9,11,15H,10H2,1-2H3.
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine?
N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 259.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 62131512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).