[4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol

C38H64N4O8 — CID 159032750

IUPAC[4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol
SMILESCC(C)c1cccc(N2CCOC(CO)C2)c1.C[C@H](N)c1cccc(N2CCOC(CO)C2)c1.OCC1CCCCO1.OCC1CNCCO1
InChIInChI=1S/C14H21NO2.C13H20N2O2.C6H12O2.C5H11NO2/c1-11(2)12-4-3-5-13(8-12)15-6-7-17-14(9-15)10-16;1-10(14)11-3-2-4-12(7-11)15-5-6-17-13(8-15)9-16;7-5-6-3-1-2-4-8-6;7-4-5-3-6-1-2-8-5/h3-5,8,11,14,16H,6-7,9-10H2,1-2H3;2-4,7,10,13,16H,5-6,8-9,14H2,1H3;6-7H,1-5H2;5-7H,1-4H2/t;10-,13?;;/m.0../s1
InChIKeyJVBSTDFONGFMLW-VLCBKZRQSA-N
MW704.95 g/mol
LogP2.43
Rot. Bonds8

About [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol

[4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol (PubChem CID 159032750) has the molecular formula C38H64N4O8 and a molecular weight of 704.95 g/mol. Its IUPAC name is [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol.

Molecular Properties

Compound Name[4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol
PubChem CID159032750
Molecular FormulaC38H64N4O8
Molecular Weight704.95 g/mol
Exact Mass704.47
IUPAC Name[4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol
SMILESCC(C)c1cccc(N2CCOC(CO)C2)c1.C[C@H](N)c1cccc(N2CCOC(CO)C2)c1.OCC1CCCCO1.OCC1CNCCO1
InChIInChI=1S/C14H21NO2.C13H20N2O2.C6H12O2.C5H11NO2/c1-11(2)12-4-3-5-13(8-12)15-6-7-17-14(9-15)10-16;1-10(14)11-3-2-4-12(7-11)15-5-6-17-13(8-15)9-16;7-5-6-3-1-2-4-8-6;7-4-5-3-6-1-2-8-5/h3-5,8,11,14,16H,6-7,9-10H2,1-2H3;2-4,7,10,13,16H,5-6,8-9,14H2,1H3;6-7H,1-5H2;5-7H,1-4H2/t;10-,13?;;/m.0../s1
InChIKeyJVBSTDFONGFMLW-VLCBKZRQSA-N
XLogP2.43
TPSA162.37 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.95
LogP ≤ 52.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol?
The IUPAC name of [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol (CID 159032750) is [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol.
What is the SMILES notation for [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol?
The canonical SMILES for [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol is CC(C)c1cccc(N2CCOC(CO)C2)c1.C[C@H](N)c1cccc(N2CCOC(CO)C2)c1.OCC1CCCCO1.OCC1CNCCO1.
What is the InChIKey of [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol?
The InChIKey is JVBSTDFONGFMLW-VLCBKZRQSA-N. The full InChI is InChI=1S/C14H21NO2.C13H20N2O2.C6H12O2.C5H11NO2/c1-11(2)12-4-3-5-13(8-12)15-6-7-17-14(9-15)10-16;1-10(14)11-3-2-4-12(7-11)15-5-6-17-13(8-15)9-16;7-5-6-3-1-2-4-8-6;7-4-5-3-6-1-2-8-5/h3-5,8,11,14,16H,6-7,9-10H2,1-2H3;2-4,7,10,13,16H,5-6,8-9,14H2,1H3;6-7H,1-5H2;5-7H,1-4H2/t;10-,13?;;/m.0../s1.
What are the key properties of [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol?
[4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol has a molecular weight of 704.95 g/mol, XLogP of 2.43, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S)-1-aminoethyl]phenyl]morpholin-2-yl]methanol;morpholin-2-ylmethanol;oxan-2-ylmethanol;[4-(3-propan-2-ylphenyl)morpholin-2-yl]methanol is sourced from PubChem (CID 159032750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).