2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol

C13H21NO2S — CID 116695696

IUPAC2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol
SMILESCOCCSCCC(N)(CO)c1ccccc1
InChIInChI=1S/C13H21NO2S/c1-16-8-10-17-9-7-13(14,11-15)12-5-3-2-4-6-12/h2-6,15H,7-11,14H2,1H3
InChIKeyKEPHXAMXAGSLMY-UHFFFAOYSA-N
MW255.38 g/mol
LogP1.60
Rot. Bonds8

About 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol

2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol (PubChem CID 116695696) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol.

Molecular Properties

Compound Name2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol
PubChem CID116695696
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Name2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol
SMILESCOCCSCCC(N)(CO)c1ccccc1
InChIInChI=1S/C13H21NO2S/c1-16-8-10-17-9-7-13(14,11-15)12-5-3-2-4-6-12/h2-6,15H,7-11,14H2,1H3
InChIKeyKEPHXAMXAGSLMY-UHFFFAOYSA-N
XLogP1.60
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-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-[bis(2-methoxyethyl)amino]-2-phenylbutan-1-ol
CID 116695232
2-amino-4-(2-ethoxyethoxy)-2-phenylbutan-1-ol
CID 116695460
2-amino-2-phenylpentan-1-ol
CID 61056433
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492
2-amino-4-(dimethylamino)-2-phenylbutan-1-ol
CID 116695084
2-(ethylamino)-3-(2-methoxyethylsulfanyl)-2-phenylpropan-1-ol
CID 64821042
2-amino-4-(2,5-dichlorophenyl)sulfanyl-2-phenylbutan-1-ol
CID 116695631
2-amino-4-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-phenylbutan-1-ol
CID 116695745
2-amino-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-phenylbutan-1-ol
CID 116695606
2-amino-4-(4-chloro-3,5-dimethylpyrazol-1-yl)-2-phenylbutan-1-ol
CID 116695331
2-amino-4-[2-(hydroxymethyl)phenoxy]-2-phenylbutan-1-ol
CID 116695402
2-amino-4-(3-methoxycyclohexyl)oxy-2-phenylbutan-1-ol
CID 116695410

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol?
The IUPAC name of 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol (CID 116695696) is 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol.
What is the SMILES notation for 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol?
The canonical SMILES for 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol is COCCSCCC(N)(CO)c1ccccc1.
What is the InChIKey of 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol?
The InChIKey is KEPHXAMXAGSLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-16-8-10-17-9-7-13(14,11-15)12-5-3-2-4-6-12/h2-6,15H,7-11,14H2,1H3.
What are the key properties of 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol?
2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol has a molecular weight of 255.38 g/mol, XLogP of 1.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-methoxyethylsulfanyl)-2-phenylbutan-1-ol is sourced from PubChem (CID 116695696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).