(2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide

C15H21NO — CID 125467117

IUPAC(2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide
SMILESC=CC[C@@H](Cc1ccc(C(C)C)cc1)C(N)=O
InChIInChI=1S/C15H21NO/c1-4-5-14(15(16)17)10-12-6-8-13(9-7-12)11(2)3/h4,6-9,11,14H,1,5,10H2,2-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyHWQCLYAZUFVPJO-AWEZNQCLSA-N
MW231.34 g/mol
LogP3.03
Rot. Bonds6

About (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide

(2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide (PubChem CID 125467117) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide.

Molecular Properties

Compound Name(2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide
PubChem CID125467117
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide
SMILESC=CC[C@@H](Cc1ccc(C(C)C)cc1)C(N)=O
InChIInChI=1S/C15H21NO/c1-4-5-14(15(16)17)10-12-6-8-13(9-7-12)11(2)3/h4,6-9,11,14H,1,5,10H2,2-3H3,(H2,16,17)/t14-/m0/s1
InChIKeyHWQCLYAZUFVPJO-AWEZNQCLSA-N
XLogP3.03
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-propan-2-ylphenyl)propanamide
CID 64990650
1-(4-propan-2-ylphenyl)pent-4-en-2-amine
CID 116660393
1-(4-propan-2-ylphenyl)pent-4-en-2-ol
CID 116659906
(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enamide
CID 125467212
(2R)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329583
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)propanoic acid
CID 42329580
prop-2-enyl 2-(4-propan-2-ylphenyl)acetate
CID 175438226
ethyl (2S)-2-[(4-fluorophenyl)methyl]pent-4-enoate
CID 125467960
2,5-bis(prop-2-enyl)hexanediamide
CID 121007809
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821
5-amino-4-oxo-2-[(4-propan-2-ylphenyl)methyl]pentanoic acid;hydrochloride
CID 142758048
(2S)-2-hydroxy-3-(4-propan-2-ylphenyl)propanoic acid
CID 39241972

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide?
The IUPAC name of (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide (CID 125467117) is (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide.
What is the SMILES notation for (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide?
The canonical SMILES for (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide is C=CC[C@@H](Cc1ccc(C(C)C)cc1)C(N)=O.
What is the InChIKey of (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide?
The InChIKey is HWQCLYAZUFVPJO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H21NO/c1-4-5-14(15(16)17)10-12-6-8-13(9-7-12)11(2)3/h4,6-9,11,14H,1,5,10H2,2-3H3,(H2,16,17)/t14-/m0/s1.
What are the key properties of (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide?
(2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide has a molecular weight of 231.34 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-propan-2-ylphenyl)methyl]pent-4-enamide is sourced from PubChem (CID 125467117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).