2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol

C16H25NO3 — CID 146138679

IUPAC2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(O)CN(C)C2(CO)CCOCC2)c1
InChIInChI=1S/C16H25NO3/c1-13-4-3-5-14(10-13)15(19)11-17(2)16(12-18)6-8-20-9-7-16/h3-5,10,15,18-19H,6-9,11-12H2,1-2H3
InChIKeyZQAKKKJRSPKCLP-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.50
Rot. Bonds5

About 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol

2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol (PubChem CID 146138679) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol
PubChem CID146138679
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol
SMILESCc1cccc(C(O)CN(C)C2(CO)CCOCC2)c1
InChIInChI=1S/C16H25NO3/c1-13-4-3-5-14(10-13)15(19)11-17(2)16(12-18)6-8-20-9-7-16/h3-5,10,15,18-19H,6-9,11-12H2,1-2H3
InChIKeyZQAKKKJRSPKCLP-UHFFFAOYSA-N
XLogP1.50
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-hydroxy-2-(3-methylphenyl)ethyl]-N-methylnitrous amide
CID 46929630
4-[[[2-(3-aminophenyl)-2-hydroxyethyl]-methylamino]methyl]oxan-4-ol
CID 114948452
3-[methyl(oxolan-3-yl)amino]-1-(3-methylphenyl)propan-1-ol
CID 82754768
ethane;1-(3-methylphenyl)butan-1-ol
CID 143891671
N-[[4-(dimethylamino)oxan-4-yl]methyl]-2-hydroxy-2-phenylacetamide
CID 111520491
(3R)-3-hydroxy-3-(3-methylphenyl)propanoic acid
CID 11708164
[4-[methyl-[(3-methylquinoxalin-2-yl)methyl]amino]oxan-4-yl]methanol
CID 126783897
1-(3-methylphenyl)-2-(oxiran-2-yl)ethanol
CID 165439998
[1-(3-methylphenyl)cyclopropyl]methanol
CID 55253193
4-(aminomethyl)-N-methyl-N-[(3-methylphenyl)methyl]oxepan-4-amine
CID 65079215
1-(3-chlorophenyl)-2-[methyl-[(3-methylphenyl)methyl]amino]ethanol
CID 71497976
2-[cyclopropyl(3-methylbutyl)amino]-1-(3-methylphenyl)ethanol
CID 78976695

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol?
The IUPAC name of 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol (CID 146138679) is 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol.
What is the SMILES notation for 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol?
The canonical SMILES for 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol is Cc1cccc(C(O)CN(C)C2(CO)CCOCC2)c1.
What is the InChIKey of 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol?
The InChIKey is ZQAKKKJRSPKCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13-4-3-5-14(10-13)15(19)11-17(2)16(12-18)6-8-20-9-7-16/h3-5,10,15,18-19H,6-9,11-12H2,1-2H3.
What are the key properties of 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol?
2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol has a molecular weight of 279.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(hydroxymethyl)oxan-4-yl]-methylamino]-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 146138679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).