N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal

C15H21NO — CID 142281771

IUPACN-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal
SMILESC/C=C/CCc1ccc(NC)cc1.C=CC=O
InChIInChI=1S/C12H17N.C3H4O/c1-3-4-5-6-11-7-9-12(13-2)10-8-11;1-2-3-4/h3-4,7-10,13H,5-6H2,1-2H3;2-3H,1H2/b4-3+;
InChIKeyQOVCKGKLXVWBNU-BJILWQEISA-N
MW231.34 g/mol
LogP3.61
Rot. Bonds5

About N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal

N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal (PubChem CID 142281771) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal.

Molecular Properties

Compound NameN-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal
PubChem CID142281771
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC NameN-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal
SMILESC/C=C/CCc1ccc(NC)cc1.C=CC=O
InChIInChI=1S/C12H17N.C3H4O/c1-3-4-5-6-11-7-9-12(13-2)10-8-11;1-2-3-4/h3-4,7-10,13H,5-6H2,1-2H3;2-3H,1H2/b4-3+;
InChIKeyQOVCKGKLXVWBNU-BJILWQEISA-N
XLogP3.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-Methylacetanilide
CID 7684
N-(2,4-Dimethylphenyl)formamide
CID 92363
4-(Dimethylamino)cinnamaldehyde
CID 5284506
Formamide, N-(2-methylphenyl)-
CID 7202
Acetamide, N-(4-butylphenyl)-
CID 77227
N-Ethyl-p-toluidine
CID 61164
N-(4-Ethylphenyl)acetamide
CID 72893
Benzenamine, N,4-dimethyl-
CID 12165
N-[4-(aminomethyl)phenyl]acetamide
CID 15295869
4'-Methylformanilide
CID 76519
4-(Dimethylamino)-cinnamaldehyde
CID 92224
4-Dimethylaminophenethylamine
CID 151268

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal?
The IUPAC name of N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal (CID 142281771) is N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal.
What is the SMILES notation for N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal?
The canonical SMILES for N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal is C/C=C/CCc1ccc(NC)cc1.C=CC=O.
What is the InChIKey of N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal?
The InChIKey is QOVCKGKLXVWBNU-BJILWQEISA-N. The full InChI is InChI=1S/C12H17N.C3H4O/c1-3-4-5-6-11-7-9-12(13-2)10-8-11;1-2-3-4/h3-4,7-10,13H,5-6H2,1-2H3;2-3H,1H2/b4-3+;.
What are the key properties of N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal?
N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal has a molecular weight of 231.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal is sourced from PubChem (CID 142281771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).