N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline

C15H18N2 — CID 146162712

IUPACN-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1cccn1C
InChIInChI=1S/C15H18N2/c1-3-8-14(15-11-7-12-17(15)2)16-13-9-5-4-6-10-13/h3-7,9-12,14,16H,1,8H2,2H3
InChIKeyITWPSHXXWOESJQ-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.75
Rot. Bonds5

About N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline

N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline (PubChem CID 146162712) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline.

Molecular Properties

Compound NameN-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline
PubChem CID146162712
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC NameN-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline
SMILESC=CCC(Nc1ccccc1)c1cccn1C
InChIInChI=1S/C15H18N2/c1-3-8-14(15-11-7-12-17(15)2)16-13-9-5-4-6-10-13/h3-7,9-12,14,16H,1,8H2,2H3
InChIKeyITWPSHXXWOESJQ-UHFFFAOYSA-N
XLogP3.75
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[3-(trifluoromethyl)phenyl]but-3-enyl]aniline
CID 102383013
N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
CID 7061567
carbon monoxide;N-[(1S)-1-(2-chlorophenyl)but-3-enyl]aniline;chromium
CID 10916215
1-methyl-2-(1-phenylbut-3-enyl)imidazole
CID 175452122
N-ethyl-1-(4-phenylphenyl)but-3-en-1-amine
CID 116660811
1-phenylbut-3-enylhydrazine
CID 105199312
N-[(1-methylimidazol-2-yl)-phenylmethyl]aniline
CID 12062920
N-(1-phenylbut-3-enyl)furan-2-amine chloride
CID 53312740
4-anilinohept-6-en-1-ol
CID 11564698
N-[(1R)-1-phenylbut-3-enyl]acetamide
CID 40521523
(3S)-3-(1-methylpyrrol-2-yl)butanal
CID 102512700
1-N,1-diphenylbutane-1,3-diamine
CID 542026

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline?
The IUPAC name of N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline (CID 146162712) is N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline.
What is the SMILES notation for N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline?
The canonical SMILES for N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline is C=CCC(Nc1ccccc1)c1cccn1C.
What is the InChIKey of N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline?
The InChIKey is ITWPSHXXWOESJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c1-3-8-14(15-11-7-12-17(15)2)16-13-9-5-4-6-10-13/h3-7,9-12,14,16H,1,8H2,2H3.
What are the key properties of N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline?
N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline has a molecular weight of 226.32 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline is sourced from PubChem (CID 146162712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).