(1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol

C17H25NO3 — CID 99702923

IUPAC(1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol
SMILESCc1cccc([C@H](O)CNC2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C17H25NO3/c1-13-3-2-4-14(11-13)16(19)12-18-15-5-7-17(8-6-15)20-9-10-21-17/h2-4,11,15-16,18-19H,5-10,12H2,1H3/t16-/m1/s1
InChIKeyCHKHAVITMNXVLE-MRXNPFEDSA-N
MW291.39 g/mol
LogP2.30
Rot. Bonds4

About (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol

(1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol (PubChem CID 99702923) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol
PubChem CID99702923
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name(1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol
SMILESCc1cccc([C@H](O)CNC2CCC3(CC2)OCCO3)c1
InChIInChI=1S/C17H25NO3/c1-13-3-2-4-14(11-13)16(19)12-18-15-5-7-17(8-6-15)20-9-10-21-17/h2-4,11,15-16,18-19H,5-10,12H2,1H3/t16-/m1/s1
InChIKeyCHKHAVITMNXVLE-MRXNPFEDSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropylamino)-1-(3-methylphenyl)ethanol
CID 62774704
(1S)-1-(3,5-dichlorophenyl)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)ethanol
CID 99701851
N-[(2R)-2-(3,5-dimethylphenyl)-2-hydroxyethyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)acetamide
CID 125142021
2-(1-cyclopropylethylamino)-1-(3-methylphenyl)ethanol
CID 115894712
1-(3-methylphenyl)-2-[1-(oxan-4-yl)propan-2-ylamino]ethanol
CID 75515421
(2S)-1-N-(1,4-dioxaspiro[4.5]decan-8-yl)-3-methyl-2-N-phenylbutane-1,2-diamine
CID 99715149
N-[2-hydroxy-2-(3-methylphenyl)ethyl]piperidine-4-carboxamide
CID 110012074
2-(cycloheptylamino)-1-[3-(dimethylamino)phenyl]ethanol
CID 70463295
N-[3-(5-methyloxolan-2-yl)-2-(3-methylphenyl)propyl]cyclopropanamine
CID 103138764
(1S)-2-(cycloheptylamino)-1-(4-methylphenyl)ethanol
CID 39350104
1-(3-methylphenyl)-2-(propylamino)ethanol
CID 62774312
1-(3-methylphenyl)-2-(oxiran-2-yl)ethanol
CID 165439998

Frequently Asked Questions

What is the IUPAC name of (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol?
The IUPAC name of (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol (CID 99702923) is (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol.
What is the SMILES notation for (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol?
The canonical SMILES for (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol is Cc1cccc([C@H](O)CNC2CCC3(CC2)OCCO3)c1.
What is the InChIKey of (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol?
The InChIKey is CHKHAVITMNXVLE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-3-2-4-14(11-13)16(19)12-18-15-5-7-17(8-6-15)20-9-10-21-17/h2-4,11,15-16,18-19H,5-10,12H2,1H3/t16-/m1/s1.
What are the key properties of (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol?
(1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol has a molecular weight of 291.39 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(1,4-dioxaspiro[4.5]decan-8-ylamino)-1-(3-methylphenyl)ethanol is sourced from PubChem (CID 99702923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).