(E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide

C14H20N2O — CID 112746821

IUPAC(E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide
SMILESCC(C)c1ccc(CNC(=O)/C=C/CN)cc1
InChIInChI=1S/C14H20N2O/c1-11(2)13-7-5-12(6-8-13)10-16-14(17)4-3-9-15/h3-8,11H,9-10,15H2,1-2H3,(H,16,17)/b4-3+
InChIKeyZJJKFIDGAQNHRM-ONEGZZNKSA-N
MW232.33 g/mol
LogP1.94
Rot. Bonds5

About (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide

(E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide (PubChem CID 112746821) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide
PubChem CID112746821
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide
SMILESCC(C)c1ccc(CNC(=O)/C=C/CN)cc1
InChIInChI=1S/C14H20N2O/c1-11(2)13-7-5-12(6-8-13)10-16-14(17)4-3-9-15/h3-8,11H,9-10,15H2,1-2H3,(H,16,17)/b4-3+
InChIKeyZJJKFIDGAQNHRM-ONEGZZNKSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoic acid
CID 76927345
N-[(4-methoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 897847
2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 59487519
N-[(4-propan-2-ylphenyl)methyl]carbamoyl chloride
CID 115194584
2-methoxy-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 112685779
N'-[(4-propan-2-ylphenyl)methyl]-N-prop-2-enyloxamide
CID 2585461
(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 9241150
1-(4-chlorophenyl)-3-[(4-propan-2-ylphenyl)methyl]urea
CID 172617530
2-amino-3,3,3-trifluoro-2-methyl-N-[(4-propan-2-ylphenyl)methyl]propanamide
CID 79811205
(2S)-2-amino-N-[(4-propan-2-ylphenyl)methyl]pentanamide
CID 107569508
ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
CID 80547417
tert-butyl N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 20739774

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide?
The IUPAC name of (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide (CID 112746821) is (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide.
What is the SMILES notation for (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide?
The canonical SMILES for (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide is CC(C)c1ccc(CNC(=O)/C=C/CN)cc1.
What is the InChIKey of (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide?
The InChIKey is ZJJKFIDGAQNHRM-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11(2)13-7-5-12(6-8-13)10-16-14(17)4-3-9-15/h3-8,11H,9-10,15H2,1-2H3,(H,16,17)/b4-3+.
What are the key properties of (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide?
(E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide has a molecular weight of 232.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-N-[(4-propan-2-ylphenyl)methyl]but-2-enamide is sourced from PubChem (CID 112746821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).