N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide

C13H17NO — CID 167955086

IUPACN-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1cc(C)ccc1C
InChIInChI=1S/C13H17NO/c1-5-13(15)14-11(4)12-8-9(2)6-7-10(12)3/h5-8,11H,1H2,2-4H3,(H,14,15)/t11-/m0/s1
InChIKeyZBUZSYCPMVASSX-NSHDSACASA-N
MW203.28 g/mol
LogP2.67
Rot. Bonds3

About N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide

N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide (PubChem CID 167955086) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide
PubChem CID167955086
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC NameN-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide
SMILESC=CC(=O)N[C@@H](C)c1cc(C)ccc1C
InChIInChI=1S/C13H17NO/c1-5-13(15)14-11(4)12-8-9(2)6-7-10(12)3/h5-8,11H,1H2,2-4H3,(H,14,15)/t11-/m0/s1
InChIKeyZBUZSYCPMVASSX-NSHDSACASA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(2-methylphenyl)ethyl]prop-2-enamide
CID 81374722
N-[1-(2,5-dimethylphenyl)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 132651271
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 17327223
trans-(1S,2S)-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 11922406
4-chloro-N-[1-(2,5-dimethylphenyl)ethyl]benzamide
CID 17327139
N-[1-(2,5-dimethylphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 6469818
3-[1-(2,5-dimethylphenyl)ethylamino]-N-propan-2-ylpropanamide
CID 115579678
4-amino-5-[1-(2,5-dimethylphenyl)ethylamino]-5-oxopentanoic acid
CID 64887951
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-3-(4-methylphenyl)propanamide
CID 93239788
N-[1-(2,5-dimethylphenyl)ethyl]-5-methylfuran-2-carboxamide
CID 17327235
4-amino-N-[1-(2,5-dimethylphenyl)ethyl]-3-methylbenzamide
CID 43713071
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]propanamide
CID 99130674

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide?
The IUPAC name of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide (CID 167955086) is N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide is C=CC(=O)N[C@@H](C)c1cc(C)ccc1C.
What is the InChIKey of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide?
The InChIKey is ZBUZSYCPMVASSX-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO/c1-5-13(15)14-11(4)12-8-9(2)6-7-10(12)3/h5-8,11H,1H2,2-4H3,(H,14,15)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide?
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide has a molecular weight of 203.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(2,5-dimethylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 167955086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).