2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid

C13H16ClNO3 — CID 115221377

IUPAC2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(N(C)CC2CC2C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-15(7-8-5-10(8)13(16)17)9-3-4-12(18-2)11(14)6-9/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,17)
InChIKeyWDSHSNGKZKUJML-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.51
Rot. Bonds5

About 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid

2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115221377) has the molecular formula C13H16ClNO3 and a molecular weight of 269.73 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115221377
Molecular FormulaC13H16ClNO3
Molecular Weight269.73 g/mol
Exact Mass269.08
IUPAC Name2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(N(C)CC2CC2C(=O)O)cc1Cl
InChIInChI=1S/C13H16ClNO3/c1-15(7-8-5-10(8)13(16)17)9-3-4-12(18-2)11(14)6-9/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,17)
InChIKeyWDSHSNGKZKUJML-UHFFFAOYSA-N
XLogP2.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluoro-N,3-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221370
2-[(4-methoxy-N,2,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221393
4-[(3-chloro-4-methoxyphenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674248
2-[(N,2,4-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221380
2-[(2-methoxy-N,3,5-trimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221411
2-[1-(3-chloro-4-methoxyphenyl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 83928582
3-(3-chloro-4-methoxy-N-methylanilino)-2,2-dimethylpropan-1-ol
CID 115135194
2-methoxy-4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]benzene-1,4-diamine
CID 63879607
2-[(N,2-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115221435
3-(3-chloro-4-methoxy-N-methylanilino)propane-1-thiol
CID 115224695
3-amino-N-(3-chloro-4-methoxyphenyl)-N-methylcyclopentane-1-carboxamide;hydrochloride
CID 119807515
3-[3-chloro-N-[2-(dimethylamino)ethyl]-4-methoxyanilino]propanoic acid
CID 82319809

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid (CID 115221377) is 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid is COc1ccc(N(C)CC2CC2C(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is WDSHSNGKZKUJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO3/c1-15(7-8-5-10(8)13(16)17)9-3-4-12(18-2)11(14)6-9/h3-4,6,8,10H,5,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid?
2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 269.73 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxy-N-methylanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115221377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).