4-(2-phenylmethoxyethylsulfanyl)butan-2-amine

C13H21NOS — CID 130536966

IUPAC4-(2-phenylmethoxyethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCOCc1ccccc1
InChIInChI=1S/C13H21NOS/c1-12(14)7-9-16-10-8-15-11-13-5-3-2-4-6-13/h2-6,12H,7-11,14H2,1H3
InChIKeyKXXYYSBEZIULMV-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.67
Rot. Bonds8

About 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine

4-(2-phenylmethoxyethylsulfanyl)butan-2-amine (PubChem CID 130536966) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine.

Molecular Properties

Compound Name4-(2-phenylmethoxyethylsulfanyl)butan-2-amine
PubChem CID130536966
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-(2-phenylmethoxyethylsulfanyl)butan-2-amine
SMILESCC(N)CCSCCOCc1ccccc1
InChIInChI=1S/C13H21NOS/c1-12(14)7-9-16-10-8-15-11-13-5-3-2-4-6-13/h2-6,12H,7-11,14H2,1H3
InChIKeyKXXYYSBEZIULMV-UHFFFAOYSA-N
XLogP2.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine 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

(213C)ethoxymethylbenzene
CID 87947851
1-amino-3-phenylmethoxypropan-1-ol
CID 141197140
3-methyl-6-phenylmethoxyhexan-2-amine
CID 130588586
3-(2-phenylmethoxyethylsulfanyl)propane-1,2-diol
CID 130537045
1-fluoro-4-phenylmethoxybutan-2-amine
CID 172858311
(3-methyl-4-phenylbutoxy)methylbenzene
CID 86049172
N,N-dimethyl-4-phenylmethoxybutan-2-amine
CID 142063705
azane;(1R)-1-(4-methoxyphenyl)-3-phenylmethoxypropan-1-amine
CID 69422231
ethane;2-phenylmethoxyethanamine
CID 142016503
4-amino-N-(4-phenylmethoxybutyl)pentanamide;hydrochloride
CID 120561833
3-amino-N-methyl-N-(2-phenylmethoxyethyl)butanamide;hydrochloride
CID 119821461
[(3R)-3-fluoro-3-iodopropoxy]methylbenzene
CID 125475539

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine?
The IUPAC name of 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine (CID 130536966) is 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine.
What is the SMILES notation for 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine?
The canonical SMILES for 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine is CC(N)CCSCCOCc1ccccc1.
What is the InChIKey of 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine?
The InChIKey is KXXYYSBEZIULMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-12(14)7-9-16-10-8-15-11-13-5-3-2-4-6-13/h2-6,12H,7-11,14H2,1H3.
What are the key properties of 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine?
4-(2-phenylmethoxyethylsulfanyl)butan-2-amine has a molecular weight of 239.38 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylmethoxyethylsulfanyl)butan-2-amine is sourced from PubChem (CID 130536966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).