3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid

C18H18FNO2 — CID 122032178

IUPAC3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCCc3cc(F)ccc32)c1
InChIInChI=1S/C18H18FNO2/c19-15-7-8-16-13(10-15)4-2-6-17(16)20-11-12-3-1-5-14(9-12)18(21)22/h1,3,5,7-10,17,20H,2,4,6,11H2,(H,21,22)
InChIKeyXDCCTWNFEODNQR-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.69
Rot. Bonds4

About 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid

3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid (PubChem CID 122032178) has the molecular formula C18H18FNO2 and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid
PubChem CID122032178
Molecular FormulaC18H18FNO2
Molecular Weight299.35 g/mol
Exact Mass299.13
IUPAC Name3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid
SMILESO=C(O)c1cccc(CNC2CCCc3cc(F)ccc32)c1
InChIInChI=1S/C18H18FNO2/c19-15-7-8-16-13(10-15)4-2-6-17(16)20-11-12-3-1-5-14(9-12)18(21)22/h1,3,5,7-10,17,20H,2,4,6,11H2,(H,21,22)
InChIKeyXDCCTWNFEODNQR-UHFFFAOYSA-N
XLogP3.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl]benzoic acid
CID 120552371
4-[[[(1S)-7-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]benzoic acid
CID 122033747
3-(aminomethyl)-N-[(1R)-6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 124854722
3-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 116530834
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
5-[(4-hydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 114331480
3-[[[2-(hydroxymethyl)cyclopentyl]amino]methyl]benzoic acid
CID 106362458
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
2-[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]ethylurea
CID 116531124
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
3-amino-6-[3-[[(5-fluoro-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenyl]-N-methylpyrazine-2-carboxamide
CID 68652004
3-[[[1-(4-fluorophenyl)cyclobutyl]methylamino]methyl]benzoic acid
CID 122030882

Frequently Asked Questions

What is the IUPAC name of 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid (CID 122032178) is 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid is O=C(O)c1cccc(CNC2CCCc3cc(F)ccc32)c1.
What is the InChIKey of 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid?
The InChIKey is XDCCTWNFEODNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO2/c19-15-7-8-16-13(10-15)4-2-6-17(16)20-11-12-3-1-5-14(9-12)18(21)22/h1,3,5,7-10,17,20H,2,4,6,11H2,(H,21,22).
What are the key properties of 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid?
3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid has a molecular weight of 299.35 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-fluoro-1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122032178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).