1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol

C17H25NO3 — CID 64733075

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol
SMILESCC1CC(C)CC(NCC(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H25NO3/c1-11-5-12(2)7-14(6-11)18-9-15(19)13-3-4-16-17(8-13)21-10-20-16/h3-4,8,11-12,14-15,18-19H,5-7,9-10H2,1-2H3
InChIKeyRKCTXWXGXDMFKK-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.86
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol

1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol (PubChem CID 64733075) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol
PubChem CID64733075
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol
SMILESCC1CC(C)CC(NCC(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C17H25NO3/c1-11-5-12(2)7-14(6-11)18-9-15(19)13-3-4-16-17(8-13)21-10-20-16/h3-4,8,11-12,14-15,18-19H,5-7,9-10H2,1-2H3
InChIKeyRKCTXWXGXDMFKK-UHFFFAOYSA-N
XLogP2.86
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
CID 60896946
2-[(3,5-dimethylcyclohexyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 64733261
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(2-methylpropoxyamino)ethanol
CID 82722356
1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-(2-methylbutan-2-ylamino)ethanol
CID 60903864
1-(1,3-benzodioxol-5-yl)-2-(3,3-dimethylbutan-2-ylamino)ethanol
CID 115627491
2-[(3,5-dimethylcyclohexyl)amino]-1-(4-nitrophenyl)ethanol
CID 115338787
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
6-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]hexan-1-ol
CID 107851558
3-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]butan-1-ol
CID 83176928
1-(1,3-benzodioxol-5-yl)-2-(4-methylpiperidin-1-yl)ethanol
CID 54944825

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol (CID 64733075) is 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol is CC1CC(C)CC(NCC(O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol?
The InChIKey is RKCTXWXGXDMFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-5-12(2)7-14(6-11)18-9-15(19)13-3-4-16-17(8-13)21-10-20-16/h3-4,8,11-12,14-15,18-19H,5-7,9-10H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol has a molecular weight of 291.39 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylcyclohexyl)amino]ethanol is sourced from PubChem (CID 64733075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).