3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol

C15H24ClNOS — CID 107772169

IUPAC3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C15H24ClNOS/c1-10(18)11(2)19-14-7-6-13(16)8-12(14)9-17-15(3,4)5/h6-8,10-11,17-18H,9H2,1-5H3
InChIKeyQXCZKYDYKBQFAM-UHFFFAOYSA-N
MW301.88 g/mol
LogP4.09
Rot. Bonds5

About 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol

3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol (PubChem CID 107772169) has the molecular formula C15H24ClNOS and a molecular weight of 301.88 g/mol. Its IUPAC name is 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol
PubChem CID107772169
Molecular FormulaC15H24ClNOS
Molecular Weight301.88 g/mol
Exact Mass301.13
IUPAC Name3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1ccc(Cl)cc1CNC(C)(C)C
InChIInChI=1S/C15H24ClNOS/c1-10(18)11(2)19-14-7-6-13(16)8-12(14)9-17-15(3,4)5/h6-8,10-11,17-18H,9H2,1-5H3
InChIKeyQXCZKYDYKBQFAM-UHFFFAOYSA-N
XLogP4.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.88
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[(tert-butylamino)methyl]-4-fluorophenyl]sulfanylbutan-2-ol
CID 107772146
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
propan-2-yl 2-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]acetate
CID 63057900
N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 114864692
1-(5-chloro-2-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 82553451
2-[2-[(tert-butylamino)methyl]-5-chloro-N-propan-2-ylanilino]ethanol
CID 114849745
2-[(tert-butylamino)methyl]-4-chloro-N-ethyl-N-propan-2-ylaniline
CID 114847920
N-[(2-bromo-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 75361237
2-[(tert-butylamino)methyl]-4-chloro-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849963
2-[(tert-butylamino)methyl]-4-chloro-N-methyl-N-(4-methylsulfanylbutan-2-yl)aniline
CID 114853812
N-[[5-chloro-2-(2-methylpentoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63487208
1-(2-tert-butylsulfanyl-5-chlorophenyl)-N-methylmethanamine
CID 114863850

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol (CID 107772169) is 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol is CC(O)C(C)Sc1ccc(Cl)cc1CNC(C)(C)C.
What is the InChIKey of 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol?
The InChIKey is QXCZKYDYKBQFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNOS/c1-10(18)11(2)19-14-7-6-13(16)8-12(14)9-17-15(3,4)5/h6-8,10-11,17-18H,9H2,1-5H3.
What are the key properties of 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol?
3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol has a molecular weight of 301.88 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(tert-butylamino)methyl]-4-chlorophenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).