(2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate

C12H12ClNO2 — CID 79274047

IUPAC(2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate
SMILESC#CCNCC(=O)OCc1ccccc1Cl
InChIInChI=1S/C12H12ClNO2/c1-2-7-14-8-12(15)16-9-10-5-3-4-6-11(10)13/h1,3-6,14H,7-9H2
InChIKeyLHNGUJMZYDQWMZ-UHFFFAOYSA-N
MW237.69 g/mol
LogP1.61
Rot. Bonds5

About (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate

(2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate (PubChem CID 79274047) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate
PubChem CID79274047
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate
SMILESC#CCNCC(=O)OCc1ccccc1Cl
InChIInChI=1S/C12H12ClNO2/c1-2-7-14-8-12(15)16-9-10-5-3-4-6-11(10)13/h1,3-6,14H,7-9H2
InChIKeyLHNGUJMZYDQWMZ-UHFFFAOYSA-N
XLogP1.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl 2-(prop-2-enylamino)acetate
CID 79276973
(2-chlorophenyl)methyl 2-aminoacetate
CID 54593146
N-[(2-chlorophenyl)methyl]-N-methyl-2-(prop-2-ynylamino)acetamide
CID 78915074
(2-chlorophenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7951719
(2-chlorophenyl)methyl 4-amino-4-methylpentanoate
CID 62050226
[2,3,4-tris[[2-(2-chlorophenyl)acetyl]oxymethyl]phenyl]methyl 2-(2-chlorophenyl)acetate
CID 141296631
(2-chlorophenyl)methyl (2S)-3-amino-2-hydroxypropanoate
CID 107837533
(2-chlorophenyl)methyl 2-[(2,5-dichlorophenyl)sulfonylamino]acetate
CID 1218599
(2-chlorophenyl)methyl 3-(2-methylanilino)propanoate
CID 60717447
(2-chlorophenyl)methyl (2S)-2-amino-3-sulfanylpropanoate
CID 107774129
(2-chlorophenyl)methyl 2-(methylamino)benzoate
CID 895057
(2-chlorophenyl)methyl 3-(furan-2-carbonylamino)propanoate
CID 46796022

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate?
The IUPAC name of (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate (CID 79274047) is (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate?
The canonical SMILES for (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate is C#CCNCC(=O)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate?
The InChIKey is LHNGUJMZYDQWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-2-7-14-8-12(15)16-9-10-5-3-4-6-11(10)13/h1,3-6,14H,7-9H2.
What are the key properties of (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate?
(2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate has a molecular weight of 237.69 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 79274047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).