4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid

C25H34N2O4 — CID 67716507

IUPAC4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid
SMILESNC1CCc2c(ccc(O)c2O)C1CCCCCCNCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H34N2O4/c26-22-12-10-21-19(11-13-23(28)24(21)29)20(22)5-3-1-2-4-15-27-16-14-17-6-8-18(9-7-17)25(30)31/h6-9,11,13,20,22,27-29H,1-5,10,12,14-16,26H2,(H,30,31)
InChIKeyYRPDYXRMLWHDRX-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.94
Rot. Bonds11

About 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid

4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid (PubChem CID 67716507) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid
PubChem CID67716507
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid
SMILESNC1CCc2c(ccc(O)c2O)C1CCCCCCNCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H34N2O4/c26-22-12-10-21-19(11-13-23(28)24(21)29)20(22)5-3-1-2-4-15-27-16-14-17-6-8-18(9-7-17)25(30)31/h6-9,11,13,20,22,27-29H,1-5,10,12,14-16,26H2,(H,30,31)
InChIKeyYRPDYXRMLWHDRX-UHFFFAOYSA-N
XLogP3.94
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(5-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl)-methylamino]butyl]-4-phenylbenzamide;oxalic acid
CID 44533105
N-beta-Tetrahydronaphthylnoradrenalone hydrochloride
CID 27717
2-(3,4-Dihydroxyphenyl)-2-[2-(dipropylamino)-8-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
CID 90901816
1-(3,4-Dihydroxyphenyl)-2-(1,2,3,4-tetrahydronaphthalen-2-ylamino)ethanone
CID 27718
2-cyclohexylamino-5,6-dihydroxy-3,4-dihydro-1(2H)-naphthalenone hydrobromide
CID 12390938
2-(3-phenylpropyl)amino-5,6-dihydroxy-3,4-dihydro-1(2H)-naphthalenone hydrobromide
CID 12390942
6-[6-[2-(3,4-Dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-1,2-diol
CID 20058483
Benzoic acid;6-[(tert-butylamino)methyl]naphthalene-2,3-diol;hydrochloride
CID 20541780
Benzoic acid;7-[2-(ethylamino)ethyl]-1-methylnaphthalene-2,3-diol;hydrochloride
CID 20542051
4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzamide
CID 22877950
4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoic acid
CID 22877951
methyl 4-[2-[6-[[(2S)-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-propylamino]hexylamino]ethyl]benzoate
CID 22877956

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid (CID 67716507) is 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid is NC1CCc2c(ccc(O)c2O)C1CCCCCCNCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid?
The InChIKey is YRPDYXRMLWHDRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c26-22-12-10-21-19(11-13-23(28)24(21)29)20(22)5-3-1-2-4-15-27-16-14-17-6-8-18(9-7-17)25(30)31/h6-9,11,13,20,22,27-29H,1-5,10,12,14-16,26H2,(H,30,31).
What are the key properties of 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid?
4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid has a molecular weight of 426.56 g/mol, XLogP of 3.94, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(2-amino-5,6-dihydroxy-1,2,3,4-tetrahydronaphthalen-1-yl)hexylamino]ethyl]benzoic acid is sourced from PubChem (CID 67716507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).