2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol

C12H18ClNOS — CID 115711508

IUPAC2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)NCc1ccccc1Cl
InChIInChI=1S/C12H18ClNOS/c1-16-7-6-11(9-15)14-8-10-4-2-3-5-12(10)13/h2-5,11,14-15H,6-9H2,1H3
InChIKeyUKYLDLSTTQFEKM-UHFFFAOYSA-N
MW259.80 g/mol
LogP2.54
Rot. Bonds7

About 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol

2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 115711508) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
PubChem CID115711508
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)NCc1ccccc1Cl
InChIInChI=1S/C12H18ClNOS/c1-16-7-6-11(9-15)14-8-10-4-2-3-5-12(10)13/h2-5,11,14-15H,6-9H2,1H3
InChIKeyUKYLDLSTTQFEKM-UHFFFAOYSA-N
XLogP2.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(2-chlorophenyl)methylamino]-3-phenylpropan-1-ol
CID 6612703
(3R)-3-[(2-chlorophenyl)methylamino]butan-1-ol
CID 103854781
2-chloro-6-[(4-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115907627
(2S)-2-[(2,3-dichlorophenyl)methylamino]butan-1-ol
CID 40726436
(2S)-2-[(2-chlorophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoate
CID 7560115
(2S)-2-amino-N-[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]-3-phenylpropanamide
CID 12800380
(2S)-2-[(3-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910008
2-[(2-ethylphenyl)methylamino]propane-1,3-diol
CID 65315433
2-chloro-6-[(1-methylsulfanylbutan-2-ylamino)methyl]phenol
CID 115908828
2-[[[(2R)-1-hydroxybutan-2-yl]amino]methyl]phenol
CID 15278079
2-[(1-hydroxyhexan-2-ylamino)methyl]phenol
CID 91522535
2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
CID 115907196

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol (CID 115711508) is 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol is CSCCC(CO)NCc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is UKYLDLSTTQFEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-16-7-6-11(9-15)14-8-10-4-2-3-5-12(10)13/h2-5,11,14-15H,6-9H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol?
2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 259.80 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 115711508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).