1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol

C14H23NOS — CID 66347490

IUPAC1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCCC(O)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-4-13(16)10-17-14-7-5-6-12(8-14)9-15-11(2)3/h5-8,11,13,15-16H,4,9-10H2,1-3H3
InChIKeyRZVXNYODHWUCCE-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.05
Rot. Bonds7

About 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol

1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol (PubChem CID 66347490) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
PubChem CID66347490
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCCC(O)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C14H23NOS/c1-4-13(16)10-17-14-7-5-6-12(8-14)9-15-11(2)3/h5-8,11,13,15-16H,4,9-10H2,1-3H3
InChIKeyRZVXNYODHWUCCE-UHFFFAOYSA-N
XLogP3.05
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
CID 107264428
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
3-(2-hydroxybutylsulfanyl)phenol
CID 104590052
N-propan-2-yl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66349249
N-methyl-1-[3-(2-methylbutylsulfanyl)phenyl]methanamine
CID 66349587
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346718
1-(3-methylphenyl)sulfanyl-3-(propan-2-ylamino)propan-2-ol
CID 61243797
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol?
The IUPAC name of 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol (CID 66347490) is 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol is CCC(O)CSc1cccc(CNC(C)C)c1.
What is the InChIKey of 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol?
The InChIKey is RZVXNYODHWUCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-4-13(16)10-17-14-7-5-6-12(8-14)9-15-11(2)3/h5-8,11,13,15-16H,4,9-10H2,1-3H3.
What are the key properties of 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol?
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol has a molecular weight of 253.41 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 66347490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).