(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide

C14H20N2O — CID 82044068

IUPAC(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
SMILESCCC(C)NC(=O)/C=C/c1ccc(C)c(N)c1
InChIInChI=1S/C14H20N2O/c1-4-11(3)16-14(17)8-7-12-6-5-10(2)13(15)9-12/h5-9,11H,4,15H2,1-3H3,(H,16,17)/b8-7+
InChIKeyKUBMQKNSPGPBOA-BQYQJAHWSA-N
MW232.33 g/mol
LogP2.51
Rot. Bonds4

About (E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide

(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide (PubChem CID 82044068) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
PubChem CID82044068
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide
SMILESCCC(C)NC(=O)/C=C/c1ccc(C)c(N)c1
InChIInChI=1S/C14H20N2O/c1-4-11(3)16-14(17)8-7-12-6-5-10(2)13(15)9-12/h5-9,11H,4,15H2,1-3H3,(H,16,17)/b8-7+
InChIKeyKUBMQKNSPGPBOA-BQYQJAHWSA-N
XLogP2.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.51
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

(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
(E)-N-[(2R)-butan-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 897562
(Z)-3-(3-amino-4-propoxyphenyl)-N-butan-2-ylprop-2-enamide
CID 82152945
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 896104
N-butan-2-yl-3-(4-hydroxyphenyl)prop-2-enamide
CID 73010667
(E)-3-(3-amino-4-methylphenyl)-N-(3-methylbutyl)prop-2-enamide
CID 39349426
(E)-N-[(2S)-butan-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 912474
(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
N-butan-2-yl-3-(3-chlorophenyl)prop-2-enamide
CID 4106127
(E)-N-[(2R)-butan-2-yl]-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 39399219
(E)-3-(3-amino-4-methylphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 39380497

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide (CID 82044068) is (E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide is CCC(C)NC(=O)/C=C/c1ccc(C)c(N)c1.
What is the InChIKey of (E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide?
The InChIKey is KUBMQKNSPGPBOA-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H20N2O/c1-4-11(3)16-14(17)8-7-12-6-5-10(2)13(15)9-12/h5-9,11H,4,15H2,1-3H3,(H,16,17)/b8-7+.
What are the key properties of (E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide?
(E)-3-(3-amino-4-methylphenyl)-N-butan-2-ylprop-2-enamide has a molecular weight of 232.33 g/mol, XLogP of 2.51, 4 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-butan-2-ylprop-2-enamide is sourced from PubChem (CID 82044068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).