3-[[bis(3-methylbutyl)amino]methyl]benzoic acid

C18H29NO2 — CID 107870320

IUPAC3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
SMILESCC(C)CCN(CCC(C)C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H29NO2/c1-14(2)8-10-19(11-9-15(3)4)13-16-6-5-7-17(12-16)18(20)21/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,20,21)
InChIKeyLTQAAGUMDPSFFY-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.28
Rot. Bonds9

About 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid

3-[[bis(3-methylbutyl)amino]methyl]benzoic acid (PubChem CID 107870320) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
PubChem CID107870320
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
SMILESCC(C)CCN(CCC(C)C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C18H29NO2/c1-14(2)8-10-19(11-9-15(3)4)13-16-6-5-7-17(12-16)18(20)21/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,20,21)
InChIKeyLTQAAGUMDPSFFY-UHFFFAOYSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[(3-chlorophenyl)methyl-(3-methylbutyl)amino]propanoic acid
CID 82327698
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid
CID 82327901
3-[[ethyl(2-methoxyethyl)amino]methyl]benzoic acid
CID 55136245
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
CID 122034203
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
3-[[2-cyanoethyl(propan-2-yl)amino]methyl]benzoic acid
CID 54998542
3-[[ethyl(2-pyridin-4-ylethyl)amino]methyl]benzoic acid
CID 82183854
3-(2-bromopropyl)benzoic acid
CID 174573518

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid (CID 107870320) is 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid is CC(C)CCN(CCC(C)C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid?
The InChIKey is LTQAAGUMDPSFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-14(2)8-10-19(11-9-15(3)4)13-16-6-5-7-17(12-16)18(20)21/h5-7,12,14-15H,8-11,13H2,1-4H3,(H,20,21).
What are the key properties of 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid?
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid has a molecular weight of 291.44 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(3-methylbutyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107870320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).