(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide

C15H22N2O — CID 113290901

IUPAC(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide
SMILESCCC(NC(=O)/C=C/c1ccc(N)cc1)C(C)C
InChIInChI=1S/C15H22N2O/c1-4-14(11(2)3)17-15(18)10-7-12-5-8-13(16)9-6-12/h5-11,14H,4,16H2,1-3H3,(H,17,18)/b10-7+
InChIKeyJTXJJYCELWHIBV-JXMROGBWSA-N
MW246.35 g/mol
LogP2.83
Rot. Bonds5

About (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide

(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide (PubChem CID 113290901) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide
PubChem CID113290901
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide
SMILESCCC(NC(=O)/C=C/c1ccc(N)cc1)C(C)C
InChIInChI=1S/C15H22N2O/c1-4-14(11(2)3)17-15(18)10-7-12-5-8-13(16)9-6-12/h5-11,14H,4,16H2,1-3H3,(H,17,18)/b10-7+
InChIKeyJTXJJYCELWHIBV-JXMROGBWSA-N
XLogP2.83
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 ≤ 52.83
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

(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565
(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
CID 115342931
(E)-3-(4-aminophenyl)-N-(1-ethoxypropan-2-yl)prop-2-enamide
CID 113290911
(E)-3-(4-aminophenyl)-N-[1-(diethylamino)propan-2-yl]prop-2-enamide
CID 115343884
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-N-ethyl-N-methylpropanamide
CID 103109148
methyl (2S)-2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]propanoate
CID 115343095
(E)-3-(4-aminophenyl)-N-[1-(dimethylamino)propan-2-yl]prop-2-enamide
CID 82944929
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 79253158
(E)-3-(4-aminophenyl)-N-(1-phenylpropan-2-yl)prop-2-enamide
CID 115344062
(Z)-N-[(2S)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005655
(Z)-N-[(2R)-butan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 93005654

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide (CID 113290901) is (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide is CCC(NC(=O)/C=C/c1ccc(N)cc1)C(C)C.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide?
The InChIKey is JTXJJYCELWHIBV-JXMROGBWSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-14(11(2)3)17-15(18)10-7-12-5-8-13(16)9-6-12/h5-11,14H,4,16H2,1-3H3,(H,17,18)/b10-7+.
What are the key properties of (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide?
(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide has a molecular weight of 246.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide is sourced from PubChem (CID 113290901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).