2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid

C16H25NO2 — CID 79483064

IUPAC2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
SMILESCCC(CC)N(CC(C)C)c1ccccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-5-13(6-2)17(11-12(3)4)15-10-8-7-9-14(15)16(18)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyVBACSKHJCBSDPF-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.04
Rot. Bonds7

About 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid

2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid (PubChem CID 79483064) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
PubChem CID79483064
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
SMILESCCC(CC)N(CC(C)C)c1ccccc1C(=O)O
InChIInChI=1S/C16H25NO2/c1-5-13(6-2)17(11-12(3)4)15-10-8-7-9-14(15)16(18)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,19)
InChIKeyVBACSKHJCBSDPF-UHFFFAOYSA-N
XLogP4.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanone
CID 79483626
2-[methyl-[methyl(pentan-3-yl)carbamoyl]amino]benzoic acid
CID 61201956
2-methyl-4-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
CID 79484218
2-[methyl(3-methylbutyl)amino]benzoic acid
CID 61428885
2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
CID 121474570
2-[methyl(2-methylpropanoyl)amino]benzoic acid
CID 16770720
1-[2-[2-methylpropyl(pentan-3-yl)amino]-3-pyridinyl]ethanone
CID 114055594
3-fluoro-1-N-(2-methylpropyl)-1-N-pentan-3-ylbenzene-1,2-diamine
CID 79483525
2-[carboxy(propan-2-yl)amino]benzoic acid
CID 69006407
2-[2-methylpropyl(pentan-3-yl)carbamoyl]pyridine-3-carboxylic acid
CID 79490710
2-[[bis(2-methylpropyl)amino]methyl]benzoic acid
CID 22680071
6-[2-methylpropyl(pentan-3-yl)amino]pyridine-3-carboxylic acid
CID 79489836

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid?
The IUPAC name of 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid (CID 79483064) is 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid.
What is the SMILES notation for 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid?
The canonical SMILES for 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid is CCC(CC)N(CC(C)C)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid?
The InChIKey is VBACSKHJCBSDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-5-13(6-2)17(11-12(3)4)15-10-8-7-9-14(15)16(18)19/h7-10,12-13H,5-6,11H2,1-4H3,(H,18,19).
What are the key properties of 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid?
2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid has a molecular weight of 263.38 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid is sourced from PubChem (CID 79483064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).