ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride

C14H18ClNO2 — CID 172883149

IUPACethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride
SMILESC#CCNC(C)c1ccccc1C(=O)OCC.Cl
InChIInChI=1S/C14H17NO2.ClH/c1-4-10-15-11(3)12-8-6-7-9-13(12)14(16)17-5-2;/h1,6-9,11,15H,5,10H2,2-3H3;1H
InChIKeyOXVXTHXKCHYHKY-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.57
Rot. Bonds5

About ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride

ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride (PubChem CID 172883149) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride
PubChem CID172883149
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Nameethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride
SMILESC#CCNC(C)c1ccccc1C(=O)OCC.Cl
InChIInChI=1S/C14H17NO2.ClH/c1-4-10-15-11(3)12-8-6-7-9-13(12)14(16)17-5-2;/h1,6-9,11,15H,5,10H2,2-3H3;1H
InChIKeyOXVXTHXKCHYHKY-UHFFFAOYSA-N
XLogP2.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.57
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-[1-(dimethylamino)ethyl]benzoate
CID 67415343
ethyl 2-ethynylbenzoate
CID 11816148
ethyl 2-(1-phenylethylamino)benzoate;hydrochloride
CID 172883208
ethyl 2-[1-(tert-butylamino)-3,3-dicyano-1-oxopropan-2-yl]benzoate
CID 56930846
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
ethyl 2-[[2-oxo-2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 108500401
ethyl 2-(1-cyanobutyl)benzoate
CID 54590779
methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate
CID 116684991
1-O-ethyl 2-O-[(E)-pent-2-en-4-ynyl] benzene-1,2-dicarboxylate
CID 6423906
ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate
CID 108501945
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
diethyl benzene-1,2-dicarboxylate;1-phosphanylethanone
CID 174959063

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride?
The IUPAC name of ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride (CID 172883149) is ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride is C#CCNC(C)c1ccccc1C(=O)OCC.Cl.
What is the InChIKey of ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride?
The InChIKey is OXVXTHXKCHYHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.ClH/c1-4-10-15-11(3)12-8-6-7-9-13(12)14(16)17-5-2;/h1,6-9,11,15H,5,10H2,2-3H3;1H.
What are the key properties of ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride?
ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride has a molecular weight of 267.76 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(prop-2-ynylamino)ethyl]benzoate;hydrochloride is sourced from PubChem (CID 172883149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).