3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

C18H19NO2 — CID 82540277

IUPAC3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESCNC1CCCc2ccc(-c3cccc(C(=O)O)c3)cc21
InChIInChI=1S/C18H19NO2/c1-19-17-7-3-4-12-8-9-14(11-16(12)17)13-5-2-6-15(10-13)18(20)21/h2,5-6,8-11,17,19H,3-4,7H2,1H3,(H,20,21)
InChIKeyGVXAMXDFJXNPSF-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.65
Rot. Bonds3

About 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid

3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (PubChem CID 82540277) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
PubChem CID82540277
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid
SMILESCNC1CCCc2ccc(-c3cccc(C(=O)O)c3)cc21
InChIInChI=1S/C18H19NO2/c1-19-17-7-3-4-12-8-9-14(11-16(12)17)13-5-2-6-15(10-13)18(20)21/h2,5-6,8-11,17,19H,3-4,7H2,1H3,(H,20,21)
InChIKeyGVXAMXDFJXNPSF-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-5-yl]benzoic acid
CID 67059869
4-(8-amino-5,6,7,8-tetrahydronaphthalen-2-yl)benzoic acid
CID 82541831
N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
CID 82888356
2-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]ethanol
CID 140546210
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[3-(aminomethyl)phenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 134158405
3-(4-piperidin-1-ylsulfonylphenyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)benzamide
CID 46385955
6-[2,6-bis(trifluoromethyl)phenyl]-N-methyl-2,3-dihydro-1H-inden-1-amine
CID 25154451
3-(4-carboxyphenyl)benzoic acid;ethane
CID 144908404
6-hydroxy-4-methyl-N-(7-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1H-indole-2-carboxamide
CID 142306900
3-(4-carboxyphenyl)benzoic acid
CID 11550488
2-(7-phenyl-1,2,3,4-tetrahydronaphthalen-1-yl)acetic acid
CID 82543452

Frequently Asked Questions

What is the IUPAC name of 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The IUPAC name of 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid (CID 82540277) is 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The canonical SMILES for 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is CNC1CCCc2ccc(-c3cccc(C(=O)O)c3)cc21.
What is the InChIKey of 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
The InChIKey is GVXAMXDFJXNPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-19-17-7-3-4-12-8-9-14(11-16(12)17)13-5-2-6-15(10-13)18(20)21/h2,5-6,8-11,17,19H,3-4,7H2,1H3,(H,20,21).
What are the key properties of 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid?
3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid has a molecular weight of 281.36 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(methylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 82540277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).