1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine

C15H25NOS — CID 64663316

IUPAC1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine
SMILESCC(C)CCOCCSc1cccc(C(C)N)c1
InChIInChI=1S/C15H25NOS/c1-12(2)7-8-17-9-10-18-15-6-4-5-14(11-15)13(3)16/h4-6,11-13H,7-10,16H2,1-3H3
InChIKeyZKDGIYWSUIPQTQ-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.86
Rot. Bonds8

About 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine

1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine (PubChem CID 64663316) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine.

Molecular Properties

Compound Name1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine
PubChem CID64663316
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine
SMILESCC(C)CCOCCSc1cccc(C(C)N)c1
InChIInChI=1S/C15H25NOS/c1-12(2)7-8-17-9-10-18-15-6-4-5-14(11-15)13(3)16/h4-6,11-13H,7-10,16H2,1-3H3
InChIKeyZKDGIYWSUIPQTQ-UHFFFAOYSA-N
XLogP3.86
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine 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-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64664028
4-[3-(1-aminoethyl)phenyl]sulfanylbutanenitrile
CID 64662549
1-[3-(2-phenylethylsulfanyl)phenyl]ethanamine
CID 64662525
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
2-chloro-4-[2-(3-methylbutoxy)ethylsulfanyl]aniline
CID 79149354
(1S)-1-[3-(3-methylbutoxy)phenyl]ethanamine
CID 30071838
1-[3-(2-ethylsulfonylethylsulfanyl)phenyl]ethanamine
CID 64663148
N-methyl-1-[3-(2-propoxyethylsulfanyl)phenyl]ethanamine
CID 106458178
2-[3-(1-aminoethyl)phenyl]sulfanyl-N-(3-methylbutyl)acetamide
CID 64662539
1-[2-[3-(1-aminoethyl)phenyl]sulfanylethyl]pyridin-2-one
CID 82907886
(1S)-1-(3-methylsulfanylphenyl)ethanamine;hydrochloride
CID 168719793
1-[3-[2-(2-methoxyethoxy)ethylsulfanyl]phenyl]-N-methylethanamine
CID 64663152

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine?
The IUPAC name of 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine (CID 64663316) is 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine.
What is the SMILES notation for 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine?
The canonical SMILES for 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine is CC(C)CCOCCSc1cccc(C(C)N)c1.
What is the InChIKey of 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine?
The InChIKey is ZKDGIYWSUIPQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-12(2)7-8-17-9-10-18-15-6-4-5-14(11-15)13(3)16/h4-6,11-13H,7-10,16H2,1-3H3.
What are the key properties of 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine?
1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine has a molecular weight of 267.44 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethanamine is sourced from PubChem (CID 64663316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).