3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol

C14H22ClNOS — CID 107772202

IUPAC3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol
SMILESCCCNCc1c(Cl)cccc1SC(C)C(C)O
InChIInChI=1S/C14H22ClNOS/c1-4-8-16-9-12-13(15)6-5-7-14(12)18-11(3)10(2)17/h5-7,10-11,16-17H,4,8-9H2,1-3H3
InChIKeyDHRUDRDHKGHKDN-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.70
Rot. Bonds7

About 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol

3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol (PubChem CID 107772202) has the molecular formula C14H22ClNOS and a molecular weight of 287.86 g/mol. Its IUPAC name is 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol
PubChem CID107772202
Molecular FormulaC14H22ClNOS
Molecular Weight287.86 g/mol
Exact Mass287.11
IUPAC Name3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol
SMILESCCCNCc1c(Cl)cccc1SC(C)C(C)O
InChIInChI=1S/C14H22ClNOS/c1-4-8-16-9-12-13(15)6-5-7-14(12)18-11(3)10(2)17/h5-7,10-11,16-17H,4,8-9H2,1-3H3
InChIKeyDHRUDRDHKGHKDN-UHFFFAOYSA-N
XLogP3.70
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 ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 17290865
N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806289
N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine
CID 63807977
(2S)-4-[(2,6-dichlorophenyl)methylamino]butan-2-ol
CID 96500104
N-[[2-chloro-6-(4-methylpyrimidin-2-yl)sulfanylphenyl]methyl]propan-1-amine
CID 63808070
N-[[2-chloro-6-(2-methylsulfonylethylsulfanyl)phenyl]methyl]propan-1-amine
CID 63805872
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzaldehyde
CID 107772138
3-chloro-2-[[[(3R)-3-hydroxybutyl]amino]methyl]phenol
CID 96958757
ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
CID 114319515
N-[(2,6-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 17290765
2-chloro-6-(3-hydroxybutan-2-ylsulfanyl)benzonitrile
CID 107770602
2-[3-chloro-2-(ethylaminomethyl)phenyl]sulfanylethanol
CID 63808921

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol (CID 107772202) is 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol is CCCNCc1c(Cl)cccc1SC(C)C(C)O.
What is the InChIKey of 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol?
The InChIKey is DHRUDRDHKGHKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNOS/c1-4-8-16-9-12-13(15)6-5-7-14(12)18-11(3)10(2)17/h5-7,10-11,16-17H,4,8-9H2,1-3H3.
What are the key properties of 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol?
3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol has a molecular weight of 287.86 g/mol, XLogP of 3.70, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-(propylaminomethyl)phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).