(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide

C15H22N2O — CID 39349426

IUPAC(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCC(C)C)cc1N
InChIInChI=1S/C15H22N2O/c1-11(2)8-9-17-15(18)7-6-13-5-4-12(3)14(16)10-13/h4-7,10-11H,8-9,16H2,1-3H3,(H,17,18)/b7-6+
InChIKeyOZQILIVJWPOVOW-VOTSOKGWSA-N
MW246.35 g/mol
LogP2.75
Rot. Bonds5

About (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide

(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide (PubChem CID 39349426) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
PubChem CID39349426
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
SMILESCc1ccc(/C=C/C(=O)NCCC(C)C)cc1N
InChIInChI=1S/C15H22N2O/c1-11(2)8-9-17-15(18)7-6-13-5-4-12(3)14(16)10-13/h4-7,10-11H,8-9,16H2,1-3H3,(H,17,18)/b7-6+
InChIKeyOZQILIVJWPOVOW-VOTSOKGWSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 2932857
(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
CID 82044068
(E)-3-(3-amino-4-methylphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 39380497
3-(4-methoxyphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 3985990
(E)-3-(4-aminophenyl)-N-(3-hydroxybutyl)prop-2-enamide
CID 115344348
(E)-N-(4-methylpentyl)-3-(4-methylphenyl)prop-2-enamide
CID 55593221
N-(3-methylbutyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2837045
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-butylprop-2-enamide
CID 82153003
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-(3-hydroxypropyl)prop-2-enamide
CID 94759660
(Z)-3-[3-amino-4-(3-methylbutoxy)phenyl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 94759668
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(3-methylbutyl)prop-2-enamide
CID 2677238
(E)-3-(3-amino-4-methylphenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
CID 39366180

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide (CID 39349426) is (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide is Cc1ccc(/C=C/C(=O)NCCC(C)C)cc1N.
What is the InChIKey of (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide?
The InChIKey is OZQILIVJWPOVOW-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11(2)8-9-17-15(18)7-6-13-5-4-12(3)14(16)10-13/h4-7,10-11H,8-9,16H2,1-3H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide?
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide has a molecular weight of 246.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide is sourced from PubChem (CID 39349426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).