1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid

C13H14ClNO3 — CID 135297135

IUPAC1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(=O)C2CC2(CN)C(=O)O)cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-7-2-3-8(4-10(7)14)11(16)9-5-13(9,6-15)12(17)18/h2-4,9H,5-6,15H2,1H3,(H,17,18)
InChIKeyKBJRVUXKVIHEBY-UHFFFAOYSA-N
MW267.71 g/mol
LogP1.88
Rot. Bonds4

About 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid

1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid (PubChem CID 135297135) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid
PubChem CID135297135
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid
SMILESCc1ccc(C(=O)C2CC2(CN)C(=O)O)cc1Cl
InChIInChI=1S/C13H14ClNO3/c1-7-2-3-8(4-10(7)14)11(16)9-5-13(9,6-15)12(17)18/h2-4,9H,5-6,15H2,1H3,(H,17,18)
InChIKeyKBJRVUXKVIHEBY-UHFFFAOYSA-N
XLogP1.88
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorobenzoyl)-1-(2-methoxyethyl)cyclopropane-1-carboxylic acid
CID 142723038
2-amino-1-(3-chloro-4-methylphenyl)ethanone
CID 65179796
3-amino-1-(3-chloro-4-methylphenyl)propan-1-one
CID 107561222
trans-(1S,2S)-2-(3,4-dichlorobenzoyl)-1-methylcyclopropane-1-carboxylic acid
CID 71766497
(3-chloro-4-methylphenyl)-(2-ethylcyclopropyl)methanone
CID 130908835
2-(1-aminocyclobutyl)-1-(3-chloro-4-methylphenyl)ethanone
CID 107561340
7-amino-1-(3-chloro-4-methylphenyl)heptan-1-one
CID 107561224
3-chloro-4-methylbenzamide;ethane
CID 162191867
[2-(3-chloro-4-methylphenyl)-2-oxoethyl] acetate
CID 146005834
4-bromo-1-(3-chloro-4-methylphenyl)butan-1-one
CID 146005835
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
1-(3-chloro-4-methylphenyl)-2-(cyclopropylmethylamino)ethanone
CID 107561237

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid (CID 135297135) is 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid is Cc1ccc(C(=O)C2CC2(CN)C(=O)O)cc1Cl.
What is the InChIKey of 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid?
The InChIKey is KBJRVUXKVIHEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c1-7-2-3-8(4-10(7)14)11(16)9-5-13(9,6-15)12(17)18/h2-4,9H,5-6,15H2,1H3,(H,17,18).
What are the key properties of 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid?
1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid has a molecular weight of 267.71 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-2-(3-chloro-4-methylbenzoyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 135297135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).