2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol

C16H27NOS — CID 114497063

IUPAC2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCCC(C)(O)CSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H27NOS/c1-5-16(4,18)12-19-15-8-6-7-14(9-15)11-17-10-13(2)3/h6-9,13,17-18H,5,10-12H2,1-4H3
InChIKeyGTCDVYQBBTUACM-UHFFFAOYSA-N
MW281.46 g/mol
LogP3.69
Rot. Bonds8

About 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol

2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol (PubChem CID 114497063) has the molecular formula C16H27NOS and a molecular weight of 281.46 g/mol. Its IUPAC name is 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
PubChem CID114497063
Molecular FormulaC16H27NOS
Molecular Weight281.46 g/mol
Exact Mass281.18
IUPAC Name2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCCC(C)(O)CSc1cccc(CNCC(C)C)c1
InChIInChI=1S/C16H27NOS/c1-5-16(4,18)12-19-15-8-6-7-14(9-15)11-17-10-13(2)3/h6-9,13,17-18H,5,10-12H2,1-4H3
InChIKeyGTCDVYQBBTUACM-UHFFFAOYSA-N
XLogP3.69
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[[3-(2-methylbutylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349105
2-methyl-N-[[3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 115943535
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055
2-methyl-N-[(3-pentylsulfanylphenyl)methyl]propan-1-amine
CID 66349687
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenoxy]butan-2-ol
CID 114492020
2-methyl-N-[[3-(2-propoxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106458210
2-methyl-N-[[3-[2-(trifluoromethoxy)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 66348139
N-[[3-[(4-fluorophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 66346761
2-methyl-N-[[3-(2-propan-2-yloxyethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66349295
2-methyl-N-[[3-(4,4,4-trifluorobutylsulfanyl)phenyl]methyl]propan-1-amine
CID 115518625
N-butan-2-yl-2-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylacetamide
CID 66347747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol?
The IUPAC name of 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol (CID 114497063) is 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol is CCC(C)(O)CSc1cccc(CNCC(C)C)c1.
What is the InChIKey of 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol?
The InChIKey is GTCDVYQBBTUACM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-5-16(4,18)12-19-15-8-6-7-14(9-15)11-17-10-13(2)3/h6-9,13,17-18H,5,10-12H2,1-4H3.
What are the key properties of 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol?
2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol has a molecular weight of 281.46 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 114497063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).