1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid

C13H16ClNO3 — CID 115242903

IUPAC1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNCC1(C(=O)O)CC1
InChIInChI=1S/C13H16ClNO3/c1-18-11-3-2-10(14)6-9(11)7-15-8-13(4-5-13)12(16)17/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyKKVUQFCOZKUISU-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.30
Rot. Bonds6

About 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid

1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242903) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115242903
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNCC1(C(=O)O)CC1
InChIInChI=1S/C13H16ClNO3/c1-18-11-3-2-10(14)6-9(11)7-15-8-13(4-5-13)12(16)17/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyKKVUQFCOZKUISU-UHFFFAOYSA-N
XLogP2.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3-ethyl-4-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242923
[1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopentyl]methanol
CID 115358964
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242214
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
1-(5-chloro-2-methoxyphenyl)-N-[[1-(chloromethyl)cyclopentyl]methyl]methanamine
CID 113294642
1-[[(4-chloro-2-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449594
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 65116363
(2R)-2-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 51690857
2-amino-3-[(5-chloro-2-methoxyphenyl)methylamino]propanoic acid
CID 115240654
1-[[2-(5-chloro-2-methoxyphenyl)acetyl]amino]-3-ethoxy-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120699791
2-[(5-chloro-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222884
1-(5-chloro-2-methoxyphenyl)-N-(methoxymethyl)methanamine
CID 115258490

Frequently Asked Questions

What is the IUPAC name of 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid (CID 115242903) is 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid is COc1ccc(Cl)cc1CNCC1(C(=O)O)CC1.
What is the InChIKey of 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KKVUQFCOZKUISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-18-11-3-2-10(14)6-9(11)7-15-8-13(4-5-13)12(16)17/h2-3,6,15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).