4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid

C13H18ClNO2 — CID 102669802

IUPAC4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
SMILESCCCCN(C)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-4-7-15(2)9-11-6-5-10(13(16)17)8-12(11)14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyZWMIWYIDSRXHJW-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.27
Rot. Bonds6

About 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid

4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid (PubChem CID 102669802) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
PubChem CID102669802
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid
SMILESCCCCN(C)Cc1ccc(C(=O)O)cc1Cl
InChIInChI=1S/C13H18ClNO2/c1-3-4-7-15(2)9-11-6-5-10(13(16)17)8-12(11)14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17)
InChIKeyZWMIWYIDSRXHJW-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[butan-2-yl(butyl)amino]methyl]-3-chlorobenzoic acid
CID 102669943
N-[(2,4-dichlorophenyl)methyl]-N-methylbutan-1-amine
CID 5150681
4-butyl-3-chlorobenzoic acid
CID 90111981
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
3-chloro-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]benzoic acid
CID 102669868
methyl 3-chloro-4-[[4-(dipropylamino)butyl-methylamino]methyl]benzoate
CID 67103540
4-formyl-3-[[methyl(pentyl)amino]methyl]benzoic acid
CID 169026768
3-chloro-4-[[2-(cyclopropylmethoxy)ethyl-methylamino]methyl]benzoic acid
CID 102670015
3-chloro-4-[[cyclobutyl(methyl)amino]methyl]benzoic acid
CID 102670029
3-chloro-4-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 102669926
3-chloro-4-[(N-tetradecoxyanilino)methyl]benzoic acid
CID 174322420
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid?
The IUPAC name of 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid (CID 102669802) is 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid.
What is the SMILES notation for 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid?
The canonical SMILES for 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid is CCCCN(C)Cc1ccc(C(=O)O)cc1Cl.
What is the InChIKey of 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid?
The InChIKey is ZWMIWYIDSRXHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-3-4-7-15(2)9-11-6-5-10(13(16)17)8-12(11)14/h5-6,8H,3-4,7,9H2,1-2H3,(H,16,17).
What are the key properties of 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid?
4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid has a molecular weight of 255.75 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(methyl)amino]methyl]-3-chlorobenzoic acid is sourced from PubChem (CID 102669802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).