3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid

C15H22ClNO2 — CID 102670002

IUPAC3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
SMILESCCC(C)CN(CC)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H22ClNO2/c1-4-11(3)9-17(5-2)10-13-7-6-12(15(18)19)8-14(13)16/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyBZDARDHKOORDNS-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.91
Rot. Bonds7

About 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid

3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid (PubChem CID 102670002) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
PubChem CID102670002
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
SMILESCCC(C)CN(CC)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C15H22ClNO2/c1-4-11(3)9-17(5-2)10-13-7-6-12(15(18)19)8-14(13)16/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,19)
InChIKeyBZDARDHKOORDNS-UHFFFAOYSA-N
XLogP3.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-(2-methylbutylsulfanylmethyl)benzoic acid
CID 107760836
4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
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3-[(2-chloro-4-methylphenyl)methyl-ethylamino]-2-methylpropanoic acid
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4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
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4-[[bis(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669921
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
CID 102669802
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid
CID 105346105
3-chloro-4-[[ethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 102669675
1-[5-chloro-3-[[ethyl(2-methylbutyl)amino]methyl]-2-hydroxyphenyl]ethanone
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3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid (CID 102670002) is 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid is CCC(C)CN(CC)Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid?
The InChIKey is BZDARDHKOORDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-4-11(3)9-17(5-2)10-13-7-6-12(15(18)19)8-14(13)16/h6-8,11H,4-5,9-10H2,1-3H3,(H,18,19).
What are the key properties of 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid?
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid has a molecular weight of 283.80 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 102670002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).