2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide

C13H15ClN2O — CID 43113423

IUPAC2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H15ClN2O/c1-4-8-15-13(17)10(3)16-12-7-5-6-11(14)9(12)2/h1,5-7,10,16H,8H2,2-3H3,(H,15,17)
InChIKeyDMBDVKVRCAWOON-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.20
Rot. Bonds4

About 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide

2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide (PubChem CID 43113423) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide
PubChem CID43113423
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cccc(Cl)c1C
InChIInChI=1S/C13H15ClN2O/c1-4-8-15-13(17)10(3)16-12-7-5-6-11(14)9(12)2/h1,5-7,10,16H,8H2,2-3H3,(H,15,17)
InChIKeyDMBDVKVRCAWOON-UHFFFAOYSA-N
XLogP2.20
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.20
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-(2-chloroanilino)-N-prop-2-ynylpropanamide
CID 43113364
2-(2-chloro-3-methylanilino)-N-prop-2-ynylpropanamide
CID 114252029
2-(3-chloro-2-methylanilino)-N-(2-methylpropyl)propanamide
CID 43086912
2-(2,5-dichloroanilino)-N-prop-2-ynylpropanamide
CID 43113383
2-(3-chloro-2-methylanilino)-N-(2-methylbutan-2-yl)propanamide
CID 43113422
2-[3-bromo-2-(methoxymethyl)anilino]-N-prop-2-ynylpropanamide
CID 61168555
2-anilino-N-prop-2-ynylpropanamide
CID 43112793
2-[2-(difluoromethylsulfanyl)anilino]-N-prop-2-ynylpropanamide
CID 43116631
(2S)-2-(3-chloro-2-methylanilino)-N-(2-methoxyphenyl)propanamide
CID 2475334
1-(2,3-dichlorophenyl)-3-prop-2-ynylurea
CID 97180602
(2R)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 54991184
(2S)-2-[(3-chloro-2-methylphenyl)carbamoylamino]propanoic acid
CID 28508515

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide?
The IUPAC name of 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide (CID 43113423) is 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Nc1cccc(Cl)c1C.
What is the InChIKey of 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide?
The InChIKey is DMBDVKVRCAWOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-4-8-15-13(17)10(3)16-12-7-5-6-11(14)9(12)2/h1,5-7,10,16H,8H2,2-3H3,(H,15,17).
What are the key properties of 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide?
2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide has a molecular weight of 250.73 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)-N-prop-2-ynylpropanamide is sourced from PubChem (CID 43113423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).