3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol

C15H24ClNOS — CID 81160117

IUPAC3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol
SMILESCC(C)CNCc1ccc(SC(C)CCO)c(Cl)c1
InChIInChI=1S/C15H24ClNOS/c1-11(2)9-17-10-13-4-5-15(14(16)8-13)19-12(3)6-7-18/h4-5,8,11-12,17-18H,6-7,9-10H2,1-3H3
InChIKeyRRFNHBZJACNFSZ-UHFFFAOYSA-N
MW301.88 g/mol
LogP3.95
Rot. Bonds8

About 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol

3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol (PubChem CID 81160117) has the molecular formula C15H24ClNOS and a molecular weight of 301.88 g/mol. Its IUPAC name is 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol
PubChem CID81160117
Molecular FormulaC15H24ClNOS
Molecular Weight301.88 g/mol
Exact Mass301.13
IUPAC Name3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol
SMILESCC(C)CNCc1ccc(SC(C)CCO)c(Cl)c1
InChIInChI=1S/C15H24ClNOS/c1-11(2)9-17-10-13-4-5-15(14(16)8-13)19-12(3)6-7-18/h4-5,8,11-12,17-18H,6-7,9-10H2,1-3H3
InChIKeyRRFNHBZJACNFSZ-UHFFFAOYSA-N
XLogP3.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.88
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylethanol
CID 81159397
N-[[3-chloro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107761895
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
CID 63056516
4-[(4-bromo-3-chlorophenyl)methylamino]-3-methylbutan-1-ol
CID 103581768
3-[2-chloro-4-[(2-methylpropylamino)methyl]-N-propan-2-ylanilino]propan-1-ol
CID 81143287
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114865242
N-[[3-chloro-4-(1-methyltetrazol-5-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81160685
N-[[3-chloro-4-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 81159841
3-[2-chloro-4-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 81160613
1-[(3,4-dichlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17293833
1-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-3-ol
CID 81149037

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol?
The IUPAC name of 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol (CID 81160117) is 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol.
What is the SMILES notation for 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol?
The canonical SMILES for 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol is CC(C)CNCc1ccc(SC(C)CCO)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol?
The InChIKey is RRFNHBZJACNFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNOS/c1-11(2)9-17-10-13-4-5-15(14(16)8-13)19-12(3)6-7-18/h4-5,8,11-12,17-18H,6-7,9-10H2,1-3H3.
What are the key properties of 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol?
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol has a molecular weight of 301.88 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-[(2-methylpropylamino)methyl]phenyl]sulfanylbutan-1-ol is sourced from PubChem (CID 81160117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).