2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid

C13H16ClNO3 — CID 116938610

IUPAC2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(C(N)C2CC2C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-2-18-11-4-3-7(5-10(11)14)12(15)8-6-9(8)13(16)17/h3-5,8-9,12H,2,6,15H2,1H3,(H,16,17)
InChIKeyKKMVWEIVEJZGTC-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.46
Rot. Bonds5

About 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid

2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116938610) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116938610
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
SMILESCCOc1ccc(C(N)C2CC2C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-2-18-11-4-3-7(5-10(11)14)12(15)8-6-9(8)13(16)17/h3-5,8-9,12H,2,6,15H2,1H3,(H,16,17)
InChIKeyKKMVWEIVEJZGTC-UHFFFAOYSA-N
XLogP2.46
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-1-(3-chloro-4-ethoxyphenyl)propan-2-one
CID 116859678
2-chloro-2-(3-chloro-4-ethoxyphenyl)acetic acid
CID 82296775
2-[amino-(4-propan-2-ylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116938559
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
(3-chloro-4-ethoxyphenyl)-methoxymethanamine
CID 116947279
1-(3-chloro-4-ethoxyphenyl)ethanol
CID 82076442
1-(3-chloro-4-ethoxyphenyl)-N'-ethylethane-1,2-diamine
CID 116934896
1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropan-1-amine
CID 116947040
1-(3-chloro-4-ethoxyphenyl)propan-1-ol
CID 82629836
2-[(3-chloro-4-methoxyphenyl)-hydroxymethyl]-4-methylcyclopentane-1-carboxylic acid
CID 114392547
2-(3-chloro-4-ethoxyphenyl)-2-(3-methylpiperazin-1-yl)acetic acid
CID 83979858
2-(3-chloro-4-ethoxyphenyl)butan-1-ol
CID 116964115

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid (CID 116938610) is 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid is CCOc1ccc(C(N)C2CC2C(=O)O)cc1Cl.
What is the InChIKey of 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KKMVWEIVEJZGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-2-18-11-4-3-7(5-10(11)14)12(15)8-6-9(8)13(16)17/h3-5,8-9,12H,2,6,15H2,1H3,(H,16,17).
What are the key properties of 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid?
2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116938610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).