4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid

C16H25NO2 — CID 114209635

IUPAC4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid
SMILESCN(CCCC(C)(C)C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-16(2,3)10-5-11-17(4)12-13-6-8-14(9-7-13)15(18)19/h6-9H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyNVAKGHPNGRGBQP-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.64
Rot. Bonds6

About 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid

4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid (PubChem CID 114209635) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid
PubChem CID114209635
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid
SMILESCN(CCCC(C)(C)C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-16(2,3)10-5-11-17(4)12-13-6-8-14(9-7-13)15(18)19/h6-9H,5,10-12H2,1-4H3,(H,18,19)
InChIKeyNVAKGHPNGRGBQP-UHFFFAOYSA-N
XLogP3.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
CID 106727455
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 54886019
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
4-[(4-carbamoylphenyl)methyl-methylamino]butanoic acid
CID 55005830
4-[[methyl-[2-(2-methylpropoxy)ethyl]amino]methyl]benzoic acid
CID 106454629
4-[[3-[[2-(4-benzylanilino)-2-oxoethyl]-methylamino]propyl-methylamino]methyl]benzoic acid
CID 44567704
N-[(4-chlorophenyl)methyl]-N,3,3-trimethylbutan-1-amine
CID 71037021

Frequently Asked Questions

What is the IUPAC name of 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid (CID 114209635) is 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid is CN(CCCC(C)(C)C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid?
The InChIKey is NVAKGHPNGRGBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(2,3)10-5-11-17(4)12-13-6-8-14(9-7-13)15(18)19/h6-9H,5,10-12H2,1-4H3,(H,18,19).
What are the key properties of 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid?
4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid is sourced from PubChem (CID 114209635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).