3-(diethylamino)-2-methylbenzoic acid;hydrochloride

C12H18ClNO2 — CID 139904487

IUPAC3-(diethylamino)-2-methylbenzoic acid;hydrochloride
SMILESCCN(CC)c1cccc(C(=O)O)c1C.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-4-13(5-2)11-8-6-7-10(9(11)3)12(14)15;/h6-8H,4-5H2,1-3H3,(H,14,15);1H
InChIKeyZUCWTNFJSXFBFJ-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.96
Rot. Bonds4

About 3-(diethylamino)-2-methylbenzoic acid;hydrochloride

3-(diethylamino)-2-methylbenzoic acid;hydrochloride (PubChem CID 139904487) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 3-(diethylamino)-2-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(diethylamino)-2-methylbenzoic acid;hydrochloride
PubChem CID139904487
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name3-(diethylamino)-2-methylbenzoic acid;hydrochloride
SMILESCCN(CC)c1cccc(C(=O)O)c1C.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-4-13(5-2)11-8-6-7-10(9(11)3)12(14)15;/h6-8H,4-5H2,1-3H3,(H,14,15);1H
InChIKeyZUCWTNFJSXFBFJ-UHFFFAOYSA-N
XLogP2.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(diethylamino)benzoyl]benzoic acid
CID 151183453
4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
CID 174661599
3-(diethylamino)-2-nitrobenzoic acid
CID 115542009
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
3-[ethyl(2-methylpropyl)amino]-2-methylbenzamide
CID 154376179
1-chloropropane;2-methylbenzene-1,3-dicarboxylic acid
CID 174884619
2-methylbenzene-1,3-dicarboxylic acid;propane-1-thiol
CID 161282973
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
3-(diethylamino)-2-methylbenzenesulfinic acid
CID 57312712
3-(diethylamino)-2-methylbenzaldehyde
CID 88960180
bis[2-[2-(diethylamino)phenyl]phenyl]methanone;hydrochloride
CID 141000987
3-[ethyl(methyl)amino]phthalic acid
CID 152622014

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-2-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-(diethylamino)-2-methylbenzoic acid;hydrochloride (CID 139904487) is 3-(diethylamino)-2-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-(diethylamino)-2-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-(diethylamino)-2-methylbenzoic acid;hydrochloride is CCN(CC)c1cccc(C(=O)O)c1C.Cl.
What is the InChIKey of 3-(diethylamino)-2-methylbenzoic acid;hydrochloride?
The InChIKey is ZUCWTNFJSXFBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-4-13(5-2)11-8-6-7-10(9(11)3)12(14)15;/h6-8H,4-5H2,1-3H3,(H,14,15);1H.
What are the key properties of 3-(diethylamino)-2-methylbenzoic acid;hydrochloride?
3-(diethylamino)-2-methylbenzoic acid;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-2-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 139904487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).