(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide

C16H24N2O — CID 115342931

IUPAC(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
SMILESCCCCCC(C)NC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H24N2O/c1-3-4-5-6-13(2)18-16(19)12-9-14-7-10-15(17)11-8-14/h7-13H,3-6,17H2,1-2H3,(H,18,19)/b12-9+
InChIKeyUBXPDXFFLOVQFR-FMIVXFBMSA-N
MW260.38 g/mol
LogP3.37
Rot. Bonds7

About (E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide

(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide (PubChem CID 115342931) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is (E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
PubChem CID115342931
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide
SMILESCCCCCC(C)NC(=O)/C=C/c1ccc(N)cc1
InChIInChI=1S/C16H24N2O/c1-3-4-5-6-13(2)18-16(19)12-9-14-7-10-15(17)11-8-14/h7-13H,3-6,17H2,1-2H3,(H,18,19)/b12-9+
InChIKeyUBXPDXFFLOVQFR-FMIVXFBMSA-N
XLogP3.37
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-heptan-2-ylprop-2-enamide
CID 46571095
(E)-3-(4-aminophenyl)-N-[(2R)-1-hydroxypropan-2-yl]prop-2-enamide
CID 107218565
(E)-3-(3-aminophenyl)-N-hexan-2-ylprop-2-enamide
CID 113290920
(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
(E)-3-(4-aminophenyl)-N-[1-(dimethylamino)propan-2-yl]prop-2-enamide
CID 82944929
(E)-3-(4-aminophenyl)-N-(2-methylpentan-3-yl)prop-2-enamide
CID 113290901
(E)-3-(4-aminophenyl)-N-(1-phenylpropan-2-yl)prop-2-enamide
CID 115344062
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571
(E)-3-(4-aminophenyl)-N-[4-(furan-2-yl)butan-2-yl]prop-2-enamide
CID 115343629
(E)-3-(4-aminophenyl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 113290988
2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-N-ethyl-N-methylpropanamide
CID 103109148

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide (CID 115342931) is (E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide is CCCCCC(C)NC(=O)/C=C/c1ccc(N)cc1.
What is the InChIKey of (E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide?
The InChIKey is UBXPDXFFLOVQFR-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-4-5-6-13(2)18-16(19)12-9-14-7-10-15(17)11-8-14/h7-13H,3-6,17H2,1-2H3,(H,18,19)/b12-9+.
What are the key properties of (E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide?
(E)-3-(4-aminophenyl)-N-heptan-2-ylprop-2-enamide has a molecular weight of 260.38 g/mol, XLogP of 3.37, 7 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-heptan-2-ylprop-2-enamide is sourced from PubChem (CID 115342931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).