(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide

C14H20N2O — CID 115342800

IUPAC(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
SMILESCCC(C)N(C)C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C14H20N2O/c1-4-11(2)16(3)14(17)9-8-12-6-5-7-13(15)10-12/h5-11H,4,15H2,1-3H3/b9-8+
InChIKeyPTPBUGKXZDSZRZ-CMDGGOBGSA-N
MW232.33 g/mol
LogP2.54
Rot. Bonds4

About (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide

(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide (PubChem CID 115342800) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
PubChem CID115342800
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide
SMILESCCC(C)N(C)C(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C14H20N2O/c1-4-11(2)16(3)14(17)9-8-12-6-5-7-13(15)10-12/h5-11H,4,15H2,1-3H3/b9-8+
InChIKeyPTPBUGKXZDSZRZ-CMDGGOBGSA-N
XLogP2.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
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

2-[3-(3-aminophenyl)prop-2-enoyl-methylamino]pentanoic acid
CID 175537141
(E)-3-(3-aminophenyl)-N,N-diethylprop-2-enamide
CID 39243869
(E)-3-(3-aminophenyl)-N-ethyl-N-(2-methylpropyl)prop-2-enamide
CID 115342801
(E)-3-(3-aminophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)prop-2-enamide
CID 115343398
(E)-3-(3-aminophenyl)-N-[3-(dimethylamino)propyl]-N-methylprop-2-enamide
CID 115344167
3-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-propan-2-ylamino]propanoic acid
CID 115343544
(E)-3-(3-aminophenyl)-N-methyl-N-(4-methylphenyl)prop-2-enamide
CID 115343909
(E)-3-(3-aminophenyl)-N-(2-hydroxyethyl)-N-propylprop-2-enamide
CID 115343268
(E)-3-(3-aminophenyl)-N-(3-methylpentan-2-yl)prop-2-enamide
CID 115343736
(E)-3-(3-aminophenyl)-N-methyl-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 115343261
(E)-3-(3-aminophenyl)-N-[1-(diethylamino)propan-2-yl]prop-2-enamide
CID 115343885
2-[[(E)-3-(3-aminophenyl)prop-2-enoyl]-methylamino]-2-methylpropanoic acid
CID 115344008

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide (CID 115342800) is (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide is CCC(C)N(C)C(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide?
The InChIKey is PTPBUGKXZDSZRZ-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-11(2)16(3)14(17)9-8-12-6-5-7-13(15)10-12/h5-11H,4,15H2,1-3H3/b9-8+.
What are the key properties of (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide?
(E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide has a molecular weight of 232.33 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-butan-2-yl-N-methylprop-2-enamide is sourced from PubChem (CID 115342800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).