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

C17H29NO2S — CID 107264428

IUPAC1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
SMILESCCCCOCC(O)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C17H29NO2S/c1-4-5-9-20-12-16(19)13-21-17-8-6-7-15(10-17)11-18-14(2)3/h6-8,10,14,16,18-19H,4-5,9,11-13H2,1-3H3
InChIKeySKBRCFVIWUMIEF-UHFFFAOYSA-N
MW311.49 g/mol
LogP3.45
Rot. Bonds11

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

1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol (PubChem CID 107264428) has the molecular formula C17H29NO2S and a molecular weight of 311.49 g/mol. Its IUPAC name is 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
PubChem CID107264428
Molecular FormulaC17H29NO2S
Molecular Weight311.49 g/mol
Exact Mass311.19
IUPAC Name1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol
SMILESCCCCOCC(O)CSc1cccc(CNC(C)C)c1
InChIInChI=1S/C17H29NO2S/c1-4-5-9-20-12-16(19)13-21-17-8-6-7-15(10-17)11-18-14(2)3/h6-8,10,14,16,18-19H,4-5,9,11-13H2,1-3H3
InChIKeySKBRCFVIWUMIEF-UHFFFAOYSA-N
XLogP3.45
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-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

1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
1-[3-(1-aminoethyl)phenyl]sulfanyl-3-butoxypropan-2-ol
CID 107264416
1-butoxy-3-phenylsulfanylpropan-2-ol
CID 12063877
1-[3-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]ethanone
CID 107264409
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
1-(3-methylphenyl)sulfanyl-3-propoxypropan-2-ol
CID 79566648
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
1-butoxy-3-[4-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 107262271
1-butoxy-3-[[3-[[(3-butoxy-2-hydroxypropyl)amino]methyl]phenyl]methylamino]propan-2-ol
CID 101292349
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
3-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]pentan-3-ol
CID 114497055
N-[4-(3-butoxy-2-hydroxypropyl)sulfanylphenyl]acetamide
CID 107264071

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol?
The IUPAC name of 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol (CID 107264428) is 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol.
What is the SMILES notation for 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol?
The canonical SMILES for 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol is CCCCOCC(O)CSc1cccc(CNC(C)C)c1.
What is the InChIKey of 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol?
The InChIKey is SKBRCFVIWUMIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2S/c1-4-5-9-20-12-16(19)13-21-17-8-6-7-15(10-17)11-18-14(2)3/h6-8,10,14,16,18-19H,4-5,9,11-13H2,1-3H3.
What are the key properties of 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol?
1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol has a molecular weight of 311.49 g/mol, XLogP of 3.45, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-2-ol is sourced from PubChem (CID 107264428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).