2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol

C14H22ClNOS — CID 114865242

IUPAC2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCC(C)CNCc1cc(Cl)ccc1SC(C)CO
InChIInChI=1S/C14H22ClNOS/c1-10(2)7-16-8-12-6-13(15)4-5-14(12)18-11(3)9-17/h4-6,10-11,16-17H,7-9H2,1-3H3
InChIKeyIOGRBJFHSUDIHD-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.56
Rot. Bonds7

About 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol

2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol (PubChem CID 114865242) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol.

Molecular Properties

Compound Name2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
PubChem CID114865242
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC Name2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
SMILESCC(C)CNCc1cc(Cl)ccc1SC(C)CO
InChIInChI=1S/C14H22ClNOS/c1-10(2)7-16-8-12-6-13(15)4-5-14(12)18-11(3)9-17/h4-6,10-11,16-17H,7-9H2,1-3H3
InChIKeyIOGRBJFHSUDIHD-UHFFFAOYSA-N
XLogP3.56
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
2-[2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 113373979
N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107783051
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 114864921
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864659
N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 167531092
N-[[5-chloro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 106926632
N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
1-(5-chloro-2-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 82553451
1-[(5-chloro-2-fluorophenyl)methylamino]propan-2-ol
CID 82471992
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol
CID 81160117

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
The IUPAC name of 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol (CID 114865242) is 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol.
What is the SMILES notation for 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
The canonical SMILES for 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol is CC(C)CNCc1cc(Cl)ccc1SC(C)CO.
What is the InChIKey of 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
The InChIKey is IOGRBJFHSUDIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-10(2)7-16-8-12-6-13(15)4-5-14(12)18-11(3)9-17/h4-6,10-11,16-17H,7-9H2,1-3H3.
What are the key properties of 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol?
2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol has a molecular weight of 287.86 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol is sourced from PubChem (CID 114865242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).