2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline

C12H15N — CID 156821299

IUPAC2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline
SMILESC/C=C/C=C/Nc1ccccc1C
InChIInChI=1S/C12H15N/c1-3-4-7-10-13-12-9-6-5-8-11(12)2/h3-10,13H,1-2H3/b4-3+,10-7+
InChIKeyBBOJYVIIFUMDBE-YZQQHVNFSA-N
MW173.26 g/mol
LogP3.50
Rot. Bonds3

About 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline

2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline (PubChem CID 156821299) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline.

Molecular Properties

Compound Name2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline
PubChem CID156821299
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline
SMILESC/C=C/C=C/Nc1ccccc1C
InChIInChI=1S/C12H15N/c1-3-4-7-10-13-12-9-6-5-8-11(12)2/h3-10,13H,1-2H3/b4-3+,10-7+
InChIKeyBBOJYVIIFUMDBE-YZQQHVNFSA-N
XLogP3.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-ethenyl-2-methylaniline
CID 142183828
2-methyl-N-[(E)-3-phenylprop-1-enyl]aniline
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CID 74062995
butane;N-ethenyl-2-methylaniline
CID 142042280
N,2-dimethylaniline
CID 163768915
acetaldehyde;N,2-dimethylaniline;ethane
CID 143317223
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
(E)-2-methyl-N-(2-methylphenyl)but-2-enethioamide
CID 126661898
2,6-dimethyl-N-[(E)-prop-1-enyl]aniline;ethane
CID 142207467
N-[2-(1,3-benzothiazol-2-yl)ethenyl]-2-methylaniline
CID 158212978
1-(2-methylphenyl)-3-[2-[(2-methylphenyl)carbamothioylamino]phenyl]thiourea
CID 71419304
2,4,5-trimethyl-N-(2-methylphenyl)aniline
CID 142357624

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline?
The IUPAC name of 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline (CID 156821299) is 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline.
What is the SMILES notation for 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline?
The canonical SMILES for 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline is C/C=C/C=C/Nc1ccccc1C.
What is the InChIKey of 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline?
The InChIKey is BBOJYVIIFUMDBE-YZQQHVNFSA-N. The full InChI is InChI=1S/C12H15N/c1-3-4-7-10-13-12-9-6-5-8-11(12)2/h3-10,13H,1-2H3/b4-3+,10-7+.
What are the key properties of 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline?
2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline has a molecular weight of 173.26 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1E,3E)-penta-1,3-dienyl]aniline is sourced from PubChem (CID 156821299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).