2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol

C17H27NO2 — CID 107710869

IUPAC2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol
SMILESCCCC1CCC(NC(C)c2c(O)cccc2O)CC1
InChIInChI=1S/C17H27NO2/c1-3-5-13-8-10-14(11-9-13)18-12(2)17-15(19)6-4-7-16(17)20/h4,6-7,12-14,18-20H,3,5,8-11H2,1-2H3
InChIKeyXVUVMHQYMCVBNX-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.11
Rot. Bonds5

About 2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol

2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol (PubChem CID 107710869) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol
PubChem CID107710869
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol
SMILESCCCC1CCC(NC(C)c2c(O)cccc2O)CC1
InChIInChI=1S/C17H27NO2/c1-3-5-13-8-10-14(11-9-13)18-12(2)17-15(19)6-4-7-16(17)20/h4,6-7,12-14,18-20H,3,5,8-11H2,1-2H3
InChIKeyXVUVMHQYMCVBNX-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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol?
The IUPAC name of 2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol (CID 107710869) is 2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol is CCCC1CCC(NC(C)c2c(O)cccc2O)CC1.
What is the InChIKey of 2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol?
The InChIKey is XVUVMHQYMCVBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-3-5-13-8-10-14(11-9-13)18-12(2)17-15(19)6-4-7-16(17)20/h4,6-7,12-14,18-20H,3,5,8-11H2,1-2H3.
What are the key properties of 2-[1-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol?
2-[1-[(4-propylcyclohexyl)amino]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-[(4-propylcyclohexyl)amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 107710869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).