4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid

C17H18N2O2 — CID 122032731

IUPAC4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cnc3c(c2)CCCC3)cc1
InChIInChI=1S/C17H18N2O2/c20-17(21)13-7-5-12(6-8-13)10-18-15-9-14-3-1-2-4-16(14)19-11-15/h5-9,11,18H,1-4,10H2,(H,20,21)
InChIKeyXXKRMFZZCXCHAP-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.27
Rot. Bonds4

About 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid

4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid (PubChem CID 122032731) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid
PubChem CID122032731
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2cnc3c(c2)CCCC3)cc1
InChIInChI=1S/C17H18N2O2/c20-17(21)13-7-5-12(6-8-13)10-18-15-9-14-3-1-2-4-16(14)19-11-15/h5-9,11,18H,1-4,10H2,(H,20,21)
InChIKeyXXKRMFZZCXCHAP-UHFFFAOYSA-N
XLogP3.27
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid (CID 122032731) is 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid is O=C(O)c1ccc(CNc2cnc3c(c2)CCCC3)cc1.
What is the InChIKey of 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid?
The InChIKey is XXKRMFZZCXCHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-17(21)13-7-5-12(6-8-13)10-18-15-9-14-3-1-2-4-16(14)19-11-15/h5-9,11,18H,1-4,10H2,(H,20,21).
What are the key properties of 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid?
4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6,7,8-tetrahydroquinolin-3-ylamino)methyl]benzoic acid is sourced from PubChem (CID 122032731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).