6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol

C18H31NO5 — CID 54144171

IUPAC6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol
SMILESCCC(C)c1ccc(CN(C)CC(O)C(O)C(O)C(O)CO)cc1
InChIInChI=1S/C18H31NO5/c1-4-12(2)14-7-5-13(6-8-14)9-19(3)10-15(21)17(23)18(24)16(22)11-20/h5-8,12,15-18,20-24H,4,9-11H2,1-3H3
InChIKeyODEOECGVWOPKGJ-UHFFFAOYSA-N
MW341.45 g/mol
LogP0.07
Rot. Bonds10

About 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol

6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol (PubChem CID 54144171) has the molecular formula C18H31NO5 and a molecular weight of 341.45 g/mol. Its IUPAC name is 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol
PubChem CID54144171
Molecular FormulaC18H31NO5
Molecular Weight341.45 g/mol
Exact Mass341.22
IUPAC Name6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol
SMILESCCC(C)c1ccc(CN(C)CC(O)C(O)C(O)C(O)CO)cc1
InChIInChI=1S/C18H31NO5/c1-4-12(2)14-7-5-13(6-8-14)9-19(3)10-15(21)17(23)18(24)16(22)11-20/h5-8,12,15-18,20-24H,4,9-11H2,1-3H3
InChIKeyODEOECGVWOPKGJ-UHFFFAOYSA-N
XLogP0.07
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

[(4-butan-2-ylphenyl)methyl-methylamino]methanol
CID 115229112
1-[benzyl(methyl)amino]-5-methylhexane-2,3,4-triol
CID 153440075
N-[(4-butan-2-ylphenyl)methyl]-2-chloro-N-methylethanamine
CID 115214911
2-[(4-butan-2-ylphenyl)methyl-methylamino]acetamide
CID 115259965
N'-[(4-butan-2-ylphenyl)methyl]-N-ethyl-N'-methylethane-1,2-diamine
CID 115205898
1-(4-butan-2-ylphenyl)-N-methyl-N-(naphthalen-1-ylmethyl)methanamine
CID 19893363
2-amino-3-[2-(4-butan-2-ylphenyl)ethyl-methylamino]propan-1-ol
CID 115120934
1-[[(4-butan-2-ylphenyl)methyl-methylamino]methyl]cyclopropan-1-amine
CID 115256771
N-[(4-butan-2-ylphenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139144
1-(4-butan-2-ylphenyl)-2-methylpropan-2-ol
CID 82126479
N-[[4-[1-(ethylamino)propan-2-yl]phenyl]methyl]-N,2-dimethylbutan-1-amine
CID 105346933
N-[(4-butan-2-ylphenyl)methyl]-N-methyl-2-oxoacetamide
CID 115166354

Frequently Asked Questions

What is the IUPAC name of 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol?
The IUPAC name of 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol (CID 54144171) is 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol?
The canonical SMILES for 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol is CCC(C)c1ccc(CN(C)CC(O)C(O)C(O)C(O)CO)cc1.
What is the InChIKey of 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol?
The InChIKey is ODEOECGVWOPKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO5/c1-4-12(2)14-7-5-13(6-8-14)9-19(3)10-15(21)17(23)18(24)16(22)11-20/h5-8,12,15-18,20-24H,4,9-11H2,1-3H3.
What are the key properties of 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol?
6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol has a molecular weight of 341.45 g/mol, XLogP of 0.07, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-butan-2-ylphenyl)methyl-methylamino]hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 54144171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).