amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate

C12H16ClNO4 — CID 174797726

IUPACamino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(CC(C)C(=O)ON)c(Cl)c1OC
InChIInChI=1S/C12H16ClNO4/c1-7(12(15)18-14)6-8-4-5-9(16-2)11(17-3)10(8)13/h4-5,7H,6,14H2,1-3H3
InChIKeyCSMLFIXPNFAGDW-UHFFFAOYSA-N
MW273.72 g/mol
LogP1.95
Rot. Bonds5

About amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate

amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate (PubChem CID 174797726) has the molecular formula C12H16ClNO4 and a molecular weight of 273.72 g/mol. Its IUPAC name is amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Nameamino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate
PubChem CID174797726
Molecular FormulaC12H16ClNO4
Molecular Weight273.72 g/mol
Exact Mass273.08
IUPAC Nameamino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate
SMILESCOc1ccc(CC(C)C(=O)ON)c(Cl)c1OC
InChIInChI=1S/C12H16ClNO4/c1-7(12(15)18-14)6-8-4-5-9(16-2)11(17-3)10(8)13/h4-5,7H,6,14H2,1-3H3
InChIKeyCSMLFIXPNFAGDW-UHFFFAOYSA-N
XLogP1.95
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]propanamide
CID 63627273
O-[(2-chloro-3,4-dimethoxyphenyl)methyl]hydroxylamine
CID 117310273
3-[2-amino-1-(2-chloro-3,4-dimethoxyphenyl)ethoxy]butan-2-ol
CID 103377157
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
3-(2-chloro-3,4-dimethoxyphenyl)-2-thiophen-2-ylpropan-1-amine
CID 83975930
tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate
CID 107236645
1-[(2-chloro-3,4-dimethoxyphenyl)methyl]cyclopropan-1-amine
CID 66783478
2-[(2-chloro-3,4-dimethoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65060890
1-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630589
3-(3-bromo-2,4-dimethoxyphenyl)-2-methylpropanoic acid
CID 103524126
(3R)-3-amino-3-(2-chloro-3,4-dimethoxyphenyl)propanoic acid
CID 63632709

Frequently Asked Questions

What is the IUPAC name of amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate?
The IUPAC name of amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate (CID 174797726) is amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate.
What is the SMILES notation for amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate?
The canonical SMILES for amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate is COc1ccc(CC(C)C(=O)ON)c(Cl)c1OC.
What is the InChIKey of amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate?
The InChIKey is CSMLFIXPNFAGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4/c1-7(12(15)18-14)6-8-4-5-9(16-2)11(17-3)10(8)13/h4-5,7H,6,14H2,1-3H3.
What are the key properties of amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate?
amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate has a molecular weight of 273.72 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-(2-chloro-3,4-dimethoxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 174797726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).