3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid

C18H19NO2 — CID 103248031

IUPAC3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCc3ccccc3C2)c1
InChIInChI=1S/C18H19NO2/c20-18(21)16-7-3-4-13(10-16)12-19-17-9-8-14-5-1-2-6-15(14)11-17/h1-7,10,17,19H,8-9,11-12H2,(H,20,21)
InChIKeyVISDDSLBDYDLEN-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.03
Rot. Bonds4

About 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid

3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid (PubChem CID 103248031) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
PubChem CID103248031
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCc3ccccc3C2)c1
InChIInChI=1S/C18H19NO2/c20-18(21)16-7-3-4-13(10-16)12-19-17-9-8-14-5-1-2-6-15(14)11-17/h1-7,10,17,19H,8-9,11-12H2,(H,20,21)
InChIKeyVISDDSLBDYDLEN-UHFFFAOYSA-N
XLogP3.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid
CID 122034586
N-[(3,4-dichlorophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 60658203
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
N-[7-(benzylamino)-5,6,7,8-tetrahydronaphthalen-1-yl]acetamide
CID 19696146
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
CID 122129337
N-[(4-aminophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 89120982
(2S)-N-[(3,5-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 30983162
(2S)-N-(pyridin-3-ylmethyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 30983305
N-[(3-bromo-4-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalen-2-amine
CID 105401472
3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
CID 103261138
3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031637

Frequently Asked Questions

What is the IUPAC name of 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid?
The IUPAC name of 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid (CID 103248031) is 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid is O=C(O)c1cccc(CNC2CCc3ccccc3C2)c1.
What is the InChIKey of 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid?
The InChIKey is VISDDSLBDYDLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c20-18(21)16-7-3-4-13(10-16)12-19-17-9-8-14-5-1-2-6-15(14)11-17/h1-7,10,17,19H,8-9,11-12H2,(H,20,21).
What are the key properties of 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid?
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid has a molecular weight of 281.36 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 103248031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).