2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate

C12H16ClNO2 — CID 39346255

IUPAC2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate
SMILESCCC[NH+](CC(=O)[O-])Cc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-2-6-14(9-12(15)16)8-10-4-3-5-11(13)7-10/h3-5,7H,2,6,8-9H2,1H3,(H,15,16)
InChIKeyXLSXGONLHNSIFY-UHFFFAOYSA-N
MW241.72 g/mol
LogP-0.12
Rot. Bonds6

About 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate

2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate (PubChem CID 39346255) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate
PubChem CID39346255
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate
SMILESCCC[NH+](CC(=O)[O-])Cc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO2/c1-2-6-14(9-12(15)16)8-10-4-3-5-11(13)7-10/h3-5,7H,2,6,8-9H2,1H3,(H,15,16)
InChIKeyXLSXGONLHNSIFY-UHFFFAOYSA-N
XLogP-0.12
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(3-chlorophenyl)phenyl]acetate
CID 7022503
3-(3-chlorophenyl)propanoate
CID 6946708
1-(3-chlorophenyl)propan-2-one
CID 2734097
2-(3-chlorophenyl)acetate;[(1S)-1-phenylethyl]azanium
CID 139147195
2-[bis[2-[(3-chlorophenyl)carbamoyloxy]ethyl]azaniumyl]acetate
CID 27108720
[2-(3-chloroanilino)-2-oxoethyl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251257
1-(3-chlorophenyl)-3,3-dimethylbutan-2-one
CID 59128725
(2S)-2-[[2-(3-chlorophenyl)acetyl]amino]hexanoic acid
CID 94460375
1-(3-chlorophenyl)-4-ethylhex-3-en-2-one
CID 103458839
1-(3-chlorophenyl)-4-methylhexan-2-one
CID 62621128
2-[3-(carboxylatomethyl)phenyl]acetate
CID 6931669
[3-[(3-chlorophenyl)methyl]phenyl]methyl-dimethylazanium
CID 6947758

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate?
The IUPAC name of 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate (CID 39346255) is 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate is CCC[NH+](CC(=O)[O-])Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate?
The InChIKey is XLSXGONLHNSIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-6-14(9-12(15)16)8-10-4-3-5-11(13)7-10/h3-5,7H,2,6,8-9H2,1H3,(H,15,16).
What are the key properties of 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate?
2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate has a molecular weight of 241.72 g/mol, XLogP of -0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-propylazaniumyl]acetate is sourced from PubChem (CID 39346255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).