2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol

C16H25NO — CID 117372106

IUPAC2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol
SMILESCC1(C)CCCC(c2cccc(C(O)CN)c2)C1
InChIInChI=1S/C16H25NO/c1-16(2)8-4-7-14(10-16)12-5-3-6-13(9-12)15(18)11-17/h3,5-6,9,14-15,18H,4,7-8,10-11,17H2,1-2H3
InChIKeyNEBUBEIWQXQZBY-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.36
Rot. Bonds3

About 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol

2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol (PubChem CID 117372106) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol.

Molecular Properties

Compound Name2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol
PubChem CID117372106
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol
SMILESCC1(C)CCCC(c2cccc(C(O)CN)c2)C1
InChIInChI=1S/C16H25NO/c1-16(2)8-4-7-14(10-16)12-5-3-6-13(9-12)15(18)11-17/h3,5-6,9,14-15,18H,4,7-8,10-11,17H2,1-2H3
InChIKeyNEBUBEIWQXQZBY-UHFFFAOYSA-N
XLogP3.36
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol?
The IUPAC name of 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol (CID 117372106) is 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol.
What is the SMILES notation for 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol?
The canonical SMILES for 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol is CC1(C)CCCC(c2cccc(C(O)CN)c2)C1.
What is the InChIKey of 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol?
The InChIKey is NEBUBEIWQXQZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-16(2)8-4-7-14(10-16)12-5-3-6-13(9-12)15(18)11-17/h3,5-6,9,14-15,18H,4,7-8,10-11,17H2,1-2H3.
What are the key properties of 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol?
2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol has a molecular weight of 247.38 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(3,3-dimethylcyclohexyl)phenyl]ethanol is sourced from PubChem (CID 117372106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).