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

C15H22N2O — CID 115343736

IUPAC(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
SMILESCCC(C)C(C)NC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H22N2O/c1-4-11(2)12(3)17-15(18)9-8-13-6-5-7-14(16)10-13/h5-12H,4,16H2,1-3H3,(H,17,18)/b9-8+
InChIKeyWBJAJGWYEVOCOE-CMDGGOBGSA-N
MW246.35 g/mol
LogP2.83
Rot. Bonds5

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

(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide (PubChem CID 115343736) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
PubChem CID115343736
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
SMILESCCC(C)C(C)NC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C15H22N2O/c1-4-11(2)12(3)17-15(18)9-8-13-6-5-7-14(16)10-13/h5-12H,4,16H2,1-3H3,(H,17,18)/b9-8+
InChIKeyWBJAJGWYEVOCOE-CMDGGOBGSA-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-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
(E)-3-(3-aminophenyl)-N-[1-(diethylamino)propan-2-yl]prop-2-enamide
CID 115343885
(E)-3-(3-aminophenyl)-N-[1-(dimethylamino)-3-methylbutan-2-yl]prop-2-enamide
CID 115343753
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,N-diethylpropanamide
CID 115343009
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
(E)-3-(3-aminophenyl)-N-(1-phenylethyl)prop-2-enamide
CID 79023784
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-hydroxybutanoic acid
CID 115343495
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,N-dimethylpropanamide
CID 115342934
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-N,4-dimethylpentanamide
CID 115342997
(E)-3-(3-aminophenyl)-N-[(1S)-1-(4-methylphenyl)ethyl]prop-2-enamide
CID 115344734
4-[[(E)-3-(3-aminophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 115344698
(E)-3-(3-aminophenyl)-N-(1-pyridin-4-ylethyl)prop-2-enamide
CID 115342860

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide (CID 115343736) is (E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide is CCC(C)C(C)NC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide?
The InChIKey is WBJAJGWYEVOCOE-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-11(2)12(3)17-15(18)9-8-13-6-5-7-14(16)10-13/h5-12H,4,16H2,1-3H3,(H,17,18)/b9-8+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-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-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide is sourced from PubChem (CID 115343736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).