2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid

C14H21NO2 — CID 43572310

IUPAC2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
SMILESCCCC(C)N(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-7-11(2)15(3)10-12-8-5-6-9-13(12)14(16)17/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,16,17)
InChIKeyCOSZZGHIIAMBDF-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.01
Rot. Bonds6

About 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid

2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid (PubChem CID 43572310) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
PubChem CID43572310
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid
SMILESCCCC(C)N(C)Cc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO2/c1-4-7-11(2)15(3)10-12-8-5-6-9-13(12)14(16)17/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,16,17)
InChIKeyCOSZZGHIIAMBDF-UHFFFAOYSA-N
XLogP3.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-3-[2-[[methyl(pentan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375301
2-[[ethyl(methyl)amino]methyl]benzoic acid
CID 43473290
2-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 56828599
2-[[methyl-[(2R)-1-(3-methyl-2-pyridinyl)propan-2-yl]amino]methyl]benzoic acid
CID 95225327
2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
2-(3,5-dihydroxy-4-methyloctyl)benzoic acid
CID 68797210
N-methyl-N-[[2-[(propan-2-ylamino)methyl]phenyl]methyl]pentan-2-amine
CID 62434377
2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2-ethylbenzoic acid;tungsten
CID 23518478
N-methyl-N-[[2-[2-(propan-2-ylamino)ethyl]phenyl]methyl]pentan-2-amine
CID 115463756
3-[[methyl(pentan-2-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 43572303
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid (CID 43572310) is 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid is CCCC(C)N(C)Cc1ccccc1C(=O)O.
What is the InChIKey of 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid?
The InChIKey is COSZZGHIIAMBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-7-11(2)15(3)10-12-8-5-6-9-13(12)14(16)17/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,16,17).
What are the key properties of 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid?
2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(pentan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 43572310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).