2-amino-N-(3-ethynylphenyl)-4-methylpentanamide

C14H18N2O — CID 24698325

IUPAC2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
SMILESC#Cc1cccc(NC(=O)C(N)CC(C)C)c1
InChIInChI=1S/C14H18N2O/c1-4-11-6-5-7-12(9-11)16-14(17)13(15)8-10(2)3/h1,5-7,9-10,13H,8,15H2,2-3H3,(H,16,17)
InChIKeyYLWSHEIFCNBEPM-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.98
Rot. Bonds4

About 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide

2-amino-N-(3-ethynylphenyl)-4-methylpentanamide (PubChem CID 24698325) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide.

Molecular Properties

Compound Name2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
PubChem CID24698325
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-amino-N-(3-ethynylphenyl)-4-methylpentanamide
SMILESC#Cc1cccc(NC(=O)C(N)CC(C)C)c1
InChIInChI=1S/C14H18N2O/c1-4-11-6-5-7-12(9-11)16-14(17)13(15)8-10(2)3/h1,5-7,9-10,13H,8,15H2,2-3H3,(H,16,17)
InChIKeyYLWSHEIFCNBEPM-UHFFFAOYSA-N
XLogP1.98
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.98
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-amino-N-(3-ethynylphenyl)hexanamide
CID 60852206
(2S)-2-amino-N-(3-aminophenyl)-4-methylpentanamide
CID 110482503
(2S)-2-amino-4-methyl-N-(3-methylphenyl)pentanamide
CID 22691033
(2S)-2-amino-N-(3-ethynylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 61148013
(2S)-2-amino-4-methyl-N-(3-pyrrolidin-1-ylphenyl)pentanamide
CID 61179793
1-(3-ethynylphenyl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111431275
(2S)-2-amino-N-[3-(azepan-1-yl)phenyl]-4-methylpentanamide
CID 119892187
(2R)-2-amino-4-methyl-N-[3-(2-methylpropoxy)phenyl]pentanamide
CID 39378942
2-amino-N-[3-[(dimethylamino)methyl]phenyl]-4-methylpentanamide
CID 43704239
(2S)-2-amino-N-[3-(difluoromethoxy)phenyl]-4-methylpentanamide;hydrochloride
CID 119707765
(2S)-2-amino-4-methyl-N-[3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119756858
N-[3-[[(2S)-2-amino-4-methylpentanoyl]amino]phenyl]cyclohexanecarboxamide;hydrochloride
CID 119814666

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide?
The IUPAC name of 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide (CID 24698325) is 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide.
What is the SMILES notation for 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide?
The canonical SMILES for 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide is C#Cc1cccc(NC(=O)C(N)CC(C)C)c1.
What is the InChIKey of 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide?
The InChIKey is YLWSHEIFCNBEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-11-6-5-7-12(9-11)16-14(17)13(15)8-10(2)3/h1,5-7,9-10,13H,8,15H2,2-3H3,(H,16,17).
What are the key properties of 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide?
2-amino-N-(3-ethynylphenyl)-4-methylpentanamide has a molecular weight of 230.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-ethynylphenyl)-4-methylpentanamide is sourced from PubChem (CID 24698325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).