3-chloro-4-(ethylaminomethyl)benzoic acid

C10H12ClNO2 — CID 117219883

IUPAC3-chloro-4-(ethylaminomethyl)benzoic acid
SMILESCCNCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H12ClNO2/c1-2-12-6-8-4-3-7(10(13)14)5-9(8)11/h3-5,12H,2,6H2,1H3,(H,13,14)
InChIKeyWGZMWSXCWXCGLY-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.15
Rot. Bonds4

About 3-chloro-4-(ethylaminomethyl)benzoic acid

3-chloro-4-(ethylaminomethyl)benzoic acid (PubChem CID 117219883) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 3-chloro-4-(ethylaminomethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-4-(ethylaminomethyl)benzoic acid
PubChem CID117219883
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name3-chloro-4-(ethylaminomethyl)benzoic acid
SMILESCCNCc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C10H12ClNO2/c1-2-12-6-8-4-3-7(10(13)14)5-9(8)11/h3-5,12H,2,6H2,1H3,(H,13,14)
InChIKeyWGZMWSXCWXCGLY-UHFFFAOYSA-N
XLogP2.15
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-chloro-4-(ethylaminomethyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-butyl-3-chlorobenzoic acid
CID 90111981
3-chloro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
CID 22027774
3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
4-chloro-3-ethylbenzoic acid
CID 21412279
3-(ethylaminomethyl)-1-benzofuran-6-carboxylic acid
CID 117177757
3-chloro-4-[(4,4-diethylpiperidin-1-yl)methyl]benzoic acid
CID 102669962
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
3-chloro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzamide
CID 102665048
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
N-tert-butyl-3-chloro-4-(ethylaminomethyl)benzenesulfonamide
CID 107091310
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-chloro-4-[(2-phenylpropylamino)methyl]benzamide
CID 102665041

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(ethylaminomethyl)benzoic acid?
The IUPAC name of 3-chloro-4-(ethylaminomethyl)benzoic acid (CID 117219883) is 3-chloro-4-(ethylaminomethyl)benzoic acid.
What is the SMILES notation for 3-chloro-4-(ethylaminomethyl)benzoic acid?
The canonical SMILES for 3-chloro-4-(ethylaminomethyl)benzoic acid is CCNCc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-(ethylaminomethyl)benzoic acid?
The InChIKey is WGZMWSXCWXCGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-2-12-6-8-4-3-7(10(13)14)5-9(8)11/h3-5,12H,2,6H2,1H3,(H,13,14).
What are the key properties of 3-chloro-4-(ethylaminomethyl)benzoic acid?
3-chloro-4-(ethylaminomethyl)benzoic acid has a molecular weight of 213.66 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(ethylaminomethyl)benzoic acid is sourced from PubChem (CID 117219883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).