3-[(3-methoxy-3-methylbutyl)amino]benzoic acid

C13H19NO3 — CID 106675116

IUPAC3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
SMILESCOC(C)(C)CCNc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-13(2,17-3)7-8-14-11-6-4-5-10(9-11)12(15)16/h4-6,9,14H,7-8H2,1-3H3,(H,15,16)
InChIKeySDLYZTIPTZJPNM-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.61
Rot. Bonds6

About 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid

3-[(3-methoxy-3-methylbutyl)amino]benzoic acid (PubChem CID 106675116) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
PubChem CID106675116
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-[(3-methoxy-3-methylbutyl)amino]benzoic acid
SMILESCOC(C)(C)CCNc1cccc(C(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-13(2,17-3)7-8-14-11-6-4-5-10(9-11)12(15)16/h4-6,9,14H,7-8H2,1-3H3,(H,15,16)
InChIKeySDLYZTIPTZJPNM-UHFFFAOYSA-N
XLogP2.61
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[(3-methoxy-3-methylbutyl)amino]phenyl]-2-methylpropanamide
CID 102975691
3-(3-hydroxybutylamino)benzoic acid
CID 102823082
3-(2-ethoxyethylamino)benzoic acid
CID 102822375
tert-butyl N-[[3-[(3-methoxy-3-methylbutyl)amino]phenyl]methyl]carbamate
CID 107244699
3-(2-methylsulfinylethylamino)benzoic acid
CID 102823367
3-(2-phenylethylamino)benzoic acid
CID 43139401
3-(3-methylsulfinylbutylamino)benzoic acid
CID 102823395
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
N-(3-methoxy-3-methylbutyl)-3-pyrrol-1-ylaniline
CID 106675276
3-(3-phenoxypropylamino)benzoic acid
CID 82096044
N-(3-methoxy-3-methylbutyl)-3-propoxyaniline
CID 102975708
3-[2-(dimethylsulfamoyl)ethylamino]benzoic acid
CID 106342831

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid?
The IUPAC name of 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid (CID 106675116) is 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid.
What is the SMILES notation for 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid?
The canonical SMILES for 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid is COC(C)(C)CCNc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid?
The InChIKey is SDLYZTIPTZJPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-13(2,17-3)7-8-14-11-6-4-5-10(9-11)12(15)16/h4-6,9,14H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid?
3-[(3-methoxy-3-methylbutyl)amino]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxy-3-methylbutyl)amino]benzoic acid is sourced from PubChem (CID 106675116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).