2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol

C16H27NO2 — CID 106023539

IUPAC2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol
SMILESCCCCC(CCC)NC(C)c1cc(O)ccc1O
InChIInChI=1S/C16H27NO2/c1-4-6-8-13(7-5-2)17-12(3)15-11-14(18)9-10-16(15)19/h9-13,17-19H,4-8H2,1-3H3
InChIKeyIIJVFMFTSTVJPR-UHFFFAOYSA-N
MW265.40 g/mol
LogP4.11
Rot. Bonds8

About 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol

2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol (PubChem CID 106023539) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol
PubChem CID106023539
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol
SMILESCCCCC(CCC)NC(C)c1cc(O)ccc1O
InChIInChI=1S/C16H27NO2/c1-4-6-8-13(7-5-2)17-12(3)15-11-14(18)9-10-16(15)19/h9-13,17-19H,4-8H2,1-3H3
InChIKeyIIJVFMFTSTVJPR-UHFFFAOYSA-N
XLogP4.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5-methylhexan-2-ylamino)ethyl]benzene-1,4-diol
CID 43202515
2-[1-(4-methylpentan-2-ylamino)ethyl]benzene-1,4-diol
CID 43371912
N-[1-(2,4-dimethylphenyl)ethyl]octan-4-amine
CID 106023750
2-[1-(2,5-dihydroxyphenyl)butyl]benzene-1,4-diol
CID 23019019
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
2-[1-(hexan-2-ylamino)ethyl]-5-methoxyphenol
CID 62196423
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]benzene-1,4-diol
CID 104827658
2-[1-[1-(4-fluorophenyl)propan-2-ylamino]ethyl]benzene-1,4-diol
CID 63010168
4-hexan-2-ylbenzene-1,3-diol
CID 66695243
2-[1-[[1-[(2-amino-3-hydroxypropyl)disulfanyl]-3-hydroxypropan-2-yl]amino]ethyl]benzene-1,4-diol
CID 87462406
2-[1-[2-(dimethylamino)propylamino]ethyl]benzene-1,4-diol
CID 54913339
2-octadecan-3-ylbenzene-1,4-diol
CID 101149425

Frequently Asked Questions

What is the IUPAC name of 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol?
The IUPAC name of 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol (CID 106023539) is 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol.
What is the SMILES notation for 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol?
The canonical SMILES for 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol is CCCCC(CCC)NC(C)c1cc(O)ccc1O.
What is the InChIKey of 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol?
The InChIKey is IIJVFMFTSTVJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-4-6-8-13(7-5-2)17-12(3)15-11-14(18)9-10-16(15)19/h9-13,17-19H,4-8H2,1-3H3.
What are the key properties of 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol?
2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol has a molecular weight of 265.40 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(octan-4-ylamino)ethyl]benzene-1,4-diol is sourced from PubChem (CID 106023539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).