ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate

C15H18ClNO2 — CID 62364965

IUPACethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate
SMILESC#CCNC(CC)(C(=O)OCC)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO2/c1-4-10-17-15(5-2,14(18)19-6-3)12-8-7-9-13(16)11-12/h1,7-9,11,17H,5-6,10H2,2-3H3
InChIKeyDTWSUUURXJZSHL-UHFFFAOYSA-N
MW279.77 g/mol
LogP2.73
Rot. Bonds6

About ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate

ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate (PubChem CID 62364965) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate
PubChem CID62364965
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Nameethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate
SMILESC#CCNC(CC)(C(=O)OCC)c1cccc(Cl)c1
InChIInChI=1S/C15H18ClNO2/c1-4-10-17-15(5-2,14(18)19-6-3)12-8-7-9-13(16)11-12/h1,7-9,11,17H,5-6,10H2,2-3H3
InChIKeyDTWSUUURXJZSHL-UHFFFAOYSA-N
XLogP2.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-chlorophenyl)-2-(ethylamino)butanoate
CID 60788385
ethyl 2-(3-chlorophenyl)-2-(methylamino)butanoate
CID 60788391
2-(3-chlorophenyl)-2-(ethylamino)butanamide
CID 60786890
2-(3-chlorophenyl)-2-(methylamino)butanoic acid
CID 43753632
2-(3-chlorophenyl)-2-(propylamino)butanoic acid
CID 43754042
ethyl 2-(3-chlorophenyl)-2,3-dimethylbutanoate
CID 117047944
ethyl 2-(3-bromophenyl)-2-(prop-2-ynylamino)propanoate
CID 62367212
ethyl 2-anilino-2-(3-chlorophenyl)propanoate
CID 60992307
2-(butan-2-ylamino)-2-(3-chlorophenyl)butanoic acid
CID 61024537
ethyl 5-amino-2-(3-chlorophenyl)-2-methylpentanoate
CID 117049814
ethyl 2-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 60997877
methyl 2-(4-bromophenyl)-2-(prop-2-ynylamino)butanoate
CID 62365459

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate?
The IUPAC name of ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate (CID 62364965) is ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate.
What is the SMILES notation for ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate?
The canonical SMILES for ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate is C#CCNC(CC)(C(=O)OCC)c1cccc(Cl)c1.
What is the InChIKey of ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate?
The InChIKey is DTWSUUURXJZSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-4-10-17-15(5-2,14(18)19-6-3)12-8-7-9-13(16)11-12/h1,7-9,11,17H,5-6,10H2,2-3H3.
What are the key properties of ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate?
ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate has a molecular weight of 279.77 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chlorophenyl)-2-(prop-2-ynylamino)butanoate is sourced from PubChem (CID 62364965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).