3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol

C17H29NOS — CID 114497082

IUPAC3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-6-17(19,7-2)13-20-15-10-8-14(9-11-15)12-18-16(3,4)5/h8-11,18-19H,6-7,12-13H2,1-5H3
InChIKeyBOOJUJKYWQSMRX-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.22
Rot. Bonds7

About 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol

3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol (PubChem CID 114497082) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
PubChem CID114497082
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CSc1ccc(CNC(C)(C)C)cc1
InChIInChI=1S/C17H29NOS/c1-6-17(19,7-2)13-20-15-10-8-14(9-11-15)12-18-16(3,4)5/h8-11,18-19H,6-7,12-13H2,1-5H3
InChIKeyBOOJUJKYWQSMRX-UHFFFAOYSA-N
XLogP4.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2-methylpropan-2-ol
CID 113384910
1-[4-[(tert-butylamino)methyl]phenyl]sulfanyl-2,3-dimethylbutan-2-ol
CID 114497084
3-[[4-[(cyclopropylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497079
2-methyl-N-[(4-propylsulfanylphenyl)methyl]propan-2-amine
CID 63804855
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747
3-(phenylsulfanylmethyl)pentan-3-ol
CID 115919348
ethyl 2-[4-[(tert-butylamino)methyl]phenyl]sulfanylacetate
CID 63808211
2-methyl-N-[[4-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63806927
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]thiohydroxylamine
CID 155479405
2-methyl-N-[[4-(methylaminomethyl)phenyl]methyl]propan-2-amine
CID 59597807
2,3-dimethyl-1-[4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 114497087
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
The IUPAC name of 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol (CID 114497082) is 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol.
What is the SMILES notation for 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
The canonical SMILES for 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol is CCC(O)(CC)CSc1ccc(CNC(C)(C)C)cc1.
What is the InChIKey of 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
The InChIKey is BOOJUJKYWQSMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-6-17(19,7-2)13-20-15-10-8-14(9-11-15)12-18-16(3,4)5/h8-11,18-19H,6-7,12-13H2,1-5H3.
What are the key properties of 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol?
3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol has a molecular weight of 295.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(tert-butylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol is sourced from PubChem (CID 114497082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).