6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride

C14H22ClNO2 — CID 19384718

IUPAC6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride
SMILESCCCCNC1CCc2cc(O)c(O)cc2C1.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-2-3-6-15-12-5-4-10-8-13(16)14(17)9-11(10)7-12;/h8-9,12,15-17H,2-7H2,1H3;1H
InChIKeyKSCMTJDGBLLWSV-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.77
Rot. Bonds4

About 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride

6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride (PubChem CID 19384718) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride.

Molecular Properties

Compound Name6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride
PubChem CID19384718
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride
SMILESCCCCNC1CCc2cc(O)c(O)cc2C1.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-2-3-6-15-12-5-4-10-8-13(16)14(17)9-11(10)7-12;/h8-9,12,15-17H,2-7H2,1H3;1H
InChIKeyKSCMTJDGBLLWSV-UHFFFAOYSA-N
XLogP2.77
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

6-(butylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 12581171
6-(nonylamino)-5,6,7,8-tetrahydronaphthalen-2-ol;hydrobromide
CID 23636110
6-[6-[2-(3,4-dihydroxyphenyl)ethylamino]hexylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
CID 70044263
6-(nonylamino)-5,6,7,8-tetrahydronaphthalen-1-ol
CID 23635117
N-decyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 60669476
(6S)-6-[(3,4-dihydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalene-2,3-diol
CID 155598202
6-methoxy-N-octyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 23634994
N-(3-butoxypropyl)-1,2,3,4-tetrahydronaphthalen-2-amine
CID 115572613
5-methoxy-N-octyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23635993
7-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 10082172
3-[[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]amino]propan-1-ol
CID 93026634
(1R)-N-butyl-4-methylcyclohex-3-en-1-amine
CID 89370535

Frequently Asked Questions

What is the IUPAC name of 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride?
The IUPAC name of 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride (CID 19384718) is 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride.
What is the SMILES notation for 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride?
The canonical SMILES for 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride is CCCCNC1CCc2cc(O)c(O)cc2C1.Cl.
What is the InChIKey of 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride?
The InChIKey is KSCMTJDGBLLWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.ClH/c1-2-3-6-15-12-5-4-10-8-13(16)14(17)9-11(10)7-12;/h8-9,12,15-17H,2-7H2,1H3;1H.
What are the key properties of 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride?
6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride has a molecular weight of 271.79 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butylamino)-5,6,7,8-tetrahydronaphthalene-2,3-diol;hydrochloride is sourced from PubChem (CID 19384718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).