2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide

C15H20N2O — CID 81356785

IUPAC2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)N[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O/c1-5-10-16-15(18)13(4)17-12(3)14-8-6-11(2)7-9-14/h1,6-9,12-13,17H,10H2,2-4H3,(H,16,18)/t12-,13?/m0/s1
InChIKeyILOVJIZZCRJTTR-UEWDXFNNSA-N
MW244.34 g/mol
LogP1.78
Rot. Bonds5

About 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide

2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide (PubChem CID 81356785) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide
PubChem CID81356785
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)N[C@@H](C)c1ccc(C)cc1
InChIInChI=1S/C15H20N2O/c1-5-10-16-15(18)13(4)17-12(3)14-8-6-11(2)7-9-14/h1,6-9,12-13,17H,10H2,2-4H3,(H,16,18)/t12-,13?/m0/s1
InChIKeyILOVJIZZCRJTTR-UEWDXFNNSA-N
XLogP1.78
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1R)-1-(4-methylphenyl)ethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 104864899
N-carbamoyl-2-[1-(4-methylphenyl)ethylamino]propanamide
CID 47320879
N-ethyl-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 78952919
2-[1-(2,4-dichlorophenyl)ethylamino]-N-prop-2-ynylpropanamide
CID 43112448
2-[1-(3,5-dimethylphenyl)ethylamino]-N-ethylpropanamide
CID 81301009
N-(2-methylpropyl)-2-[[(1S)-1-phenylethyl]amino]propanamide
CID 63705951
N'-[2-hydroxy-2-(4-methylphenyl)ethyl]-N-prop-2-ynylpropanediamide
CID 110017543
2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-N-ethylpropanamide
CID 81352154
2-anilino-N-prop-2-ynylpropanamide
CID 43112793
2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-N-(2-methylpropyl)propanamide
CID 81359950
2-phenyl-N-prop-2-ynylpropanamide
CID 104916558
methyl 3-[1-(4-methylphenyl)ethylamino]butanoate
CID 54963886

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide (CID 81356785) is 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)N[C@@H](C)c1ccc(C)cc1.
What is the InChIKey of 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide?
The InChIKey is ILOVJIZZCRJTTR-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H20N2O/c1-5-10-16-15(18)13(4)17-12(3)14-8-6-11(2)7-9-14/h1,6-9,12-13,17H,10H2,2-4H3,(H,16,18)/t12-,13?/m0/s1.
What are the key properties of 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide?
2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide has a molecular weight of 244.34 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 81356785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).