3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol

C12H19NO2S — CID 66138078

IUPAC3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol
SMILESCOc1ccc(CSC(C)CCO)cc1N
InChIInChI=1S/C12H19NO2S/c1-9(5-6-14)16-8-10-3-4-12(15-2)11(13)7-10/h3-4,7,9,14H,5-6,8,13H2,1-2H3
InChIKeyABXBNFFQAAEFMN-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.28
Rot. Bonds6

About 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol

3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol (PubChem CID 66138078) has the molecular formula C12H19NO2S and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol.

Molecular Properties

Compound Name3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol
PubChem CID66138078
Molecular FormulaC12H19NO2S
Molecular Weight241.36 g/mol
Exact Mass241.11
IUPAC Name3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol
SMILESCOc1ccc(CSC(C)CCO)cc1N
InChIInChI=1S/C12H19NO2S/c1-9(5-6-14)16-8-10-3-4-12(15-2)11(13)7-10/h3-4,7,9,14H,5-6,8,13H2,1-2H3
InChIKeyABXBNFFQAAEFMN-UHFFFAOYSA-N
XLogP2.28
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-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

2-amino-4-(4-hydroxybutan-2-ylsulfanylmethyl)phenol
CID 66136739
3-[(4-methoxy-3-nitrophenyl)methylsulfanyl]butan-1-ol
CID 66137956
2-[(3-amino-4-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 54995973
2-[2-(3-amino-4-methoxyphenyl)ethylamino]ethanol
CID 82257349
5-(fluoromethyl)-2-methoxyaniline
CID 84650155
4-(4-hydroxybutan-2-ylsulfanylmethyl)benzoic acid
CID 66104160
2-methoxy-5-[2-(methylamino)propyl]aniline
CID 82257468
3-[(3,4-dimethoxy-2-pyridinyl)methylsulfanyl]butan-1-ol
CID 103173570
1-[(3-amino-4-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 62333055
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60972714
2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]aniline
CID 61425653
1-[1-(3-amino-4-methoxyphenyl)propan-2-ylamino]propan-2-ol
CID 82257433

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol?
The IUPAC name of 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol (CID 66138078) is 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol.
What is the SMILES notation for 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol?
The canonical SMILES for 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol is COc1ccc(CSC(C)CCO)cc1N.
What is the InChIKey of 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol?
The InChIKey is ABXBNFFQAAEFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2S/c1-9(5-6-14)16-8-10-3-4-12(15-2)11(13)7-10/h3-4,7,9,14H,5-6,8,13H2,1-2H3.
What are the key properties of 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol?
3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol has a molecular weight of 241.36 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-methoxyphenyl)methylsulfanyl]butan-1-ol is sourced from PubChem (CID 66138078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).