3-(3-ethynylanilino)-N-propan-2-ylpropanamide

C14H18N2O — CID 62624986

IUPAC3-(3-ethynylanilino)-N-propan-2-ylpropanamide
SMILESC#Cc1cccc(NCCC(=O)NC(C)C)c1
InChIInChI=1S/C14H18N2O/c1-4-12-6-5-7-13(10-12)15-9-8-14(17)16-11(2)3/h1,5-7,10-11,15H,8-9H2,2-3H3,(H,16,17)
InChIKeySIDMYDMFMMYZLB-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.99
Rot. Bonds5

About 3-(3-ethynylanilino)-N-propan-2-ylpropanamide

3-(3-ethynylanilino)-N-propan-2-ylpropanamide (PubChem CID 62624986) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(3-ethynylanilino)-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-(3-ethynylanilino)-N-propan-2-ylpropanamide
PubChem CID62624986
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(3-ethynylanilino)-N-propan-2-ylpropanamide
SMILESC#Cc1cccc(NCCC(=O)NC(C)C)c1
InChIInChI=1S/C14H18N2O/c1-4-12-6-5-7-13(10-12)15-9-8-14(17)16-11(2)3/h1,5-7,10-11,15H,8-9H2,2-3H3,(H,16,17)
InChIKeySIDMYDMFMMYZLB-UHFFFAOYSA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.99
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

N-(3-ethynylphenyl)-3-(propan-2-ylamino)propanamide
CID 60852147
N-butan-2-yl-3-(3-cyanoanilino)propanamide
CID 109013061
N-[2-(3-ethynylanilino)ethyl]acetamide
CID 107529030
2-(3-ethynylanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 47170584
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
3-(3-bromo-4-methylanilino)-N-propan-2-ylpropanamide
CID 63333816
2-amino-3-(3-ethynylanilino)propanoic acid
CID 103230642
3-(3-cyanoanilino)-N-methylpropanamide
CID 62324196
3-(4-methylanilino)-N-propan-2-ylpropanamide
CID 60644223
N-(3-ethynylphenyl)-3-(methanesulfonamido)propanamide
CID 47028332
3-ethynyl-N-pentylaniline
CID 28564079
3-(3-ethynylanilino)-2-hydroxy-2-methylpropanoic acid
CID 104643569

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethynylanilino)-N-propan-2-ylpropanamide?
The IUPAC name of 3-(3-ethynylanilino)-N-propan-2-ylpropanamide (CID 62624986) is 3-(3-ethynylanilino)-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-(3-ethynylanilino)-N-propan-2-ylpropanamide?
The canonical SMILES for 3-(3-ethynylanilino)-N-propan-2-ylpropanamide is C#Cc1cccc(NCCC(=O)NC(C)C)c1.
What is the InChIKey of 3-(3-ethynylanilino)-N-propan-2-ylpropanamide?
The InChIKey is SIDMYDMFMMYZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-4-12-6-5-7-13(10-12)15-9-8-14(17)16-11(2)3/h1,5-7,10-11,15H,8-9H2,2-3H3,(H,16,17).
What are the key properties of 3-(3-ethynylanilino)-N-propan-2-ylpropanamide?
3-(3-ethynylanilino)-N-propan-2-ylpropanamide has a molecular weight of 230.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethynylanilino)-N-propan-2-ylpropanamide is sourced from PubChem (CID 62624986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).