2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol

C17H27NO2 — CID 107710925

IUPAC2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol
SMILESCCC(NC(C)c1c(O)cccc1O)C1CCCCC1
InChIInChI=1S/C17H27NO2/c1-3-14(13-8-5-4-6-9-13)18-12(2)17-15(19)10-7-11-16(17)20/h7,10-14,18-20H,3-6,8-9H2,1-2H3
InChIKeyCXPRILCOPSIDSR-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.11
Rot. Bonds5

About 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol

2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol (PubChem CID 107710925) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol
PubChem CID107710925
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol
SMILESCCC(NC(C)c1c(O)cccc1O)C1CCCCC1
InChIInChI=1S/C17H27NO2/c1-3-14(13-8-5-4-6-9-13)18-12(2)17-15(19)10-7-11-16(17)20/h7,10-14,18-20H,3-6,8-9H2,1-2H3
InChIKeyCXPRILCOPSIDSR-UHFFFAOYSA-N
XLogP4.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(1-cyclohexylpropylamino)ethyl]phenol
CID 62407507
1-cyclohexyl-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 63478190
2-[1-(cyclooctylamino)ethyl]benzene-1,3-diol
CID 107710365
1-cyclohexyl-N-[1-(5-methylthiophen-2-yl)ethyl]propan-1-amine
CID 63477674
5-[1-(1-cyclohexylpropylamino)ethyl]furan-2-carboxylic acid
CID 103249989
2-(1-cyclohexylpropylamino)propan-1-ol
CID 115724810
2-[1-[[(2S)-1-hydroxybutan-2-yl]amino]ethyl]benzene-1,3-diol
CID 107711318
N-[1-(4-bromo-2-chlorophenyl)ethyl]-1-cyclohexylpropan-1-amine
CID 82774393
N-[1-(3-chlorophenyl)propyl]-1-cyclohexylpropan-1-amine
CID 63477846
2-(1-cyclohexylpropylamino)-1-(2,6-difluorophenyl)ethanol
CID 62406831
1-cyclohexyl-N-[1-(4-methoxyphenyl)propan-2-yl]propan-1-amine
CID 63476458
1-cyclopropyl-N-[1-(2-fluorophenyl)ethyl]propan-1-amine
CID 64918420

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol (CID 107710925) is 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol is CCC(NC(C)c1c(O)cccc1O)C1CCCCC1.
What is the InChIKey of 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol?
The InChIKey is CXPRILCOPSIDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-14(13-8-5-4-6-9-13)18-12(2)17-15(19)10-7-11-16(17)20/h7,10-14,18-20H,3-6,8-9H2,1-2H3.
What are the key properties of 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol?
2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol has a molecular weight of 277.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-cyclohexylpropylamino)ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).