2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine

C17H29NOS — CID 63981906

IUPAC2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine
SMILESCCCCCOc1ccc(CNCC(C)CSC)cc1
InChIInChI=1S/C17H29NOS/c1-4-5-6-11-19-17-9-7-16(8-10-17)13-18-12-15(2)14-20-3/h7-10,15,18H,4-6,11-14H2,1-3H3
InChIKeyVZCRGDUWUSZDRB-UHFFFAOYSA-N
MW295.49 g/mol
LogP4.34
Rot. Bonds11

About 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine

2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine (PubChem CID 63981906) has the molecular formula C17H29NOS and a molecular weight of 295.49 g/mol. Its IUPAC name is 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine
PubChem CID63981906
Molecular FormulaC17H29NOS
Molecular Weight295.49 g/mol
Exact Mass295.20
IUPAC Name2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine
SMILESCCCCCOc1ccc(CNCC(C)CSC)cc1
InChIInChI=1S/C17H29NOS/c1-4-5-6-11-19-17-9-7-16(8-10-17)13-18-12-15(2)14-20-3/h7-10,15,18H,4-6,11-14H2,1-3H3
InChIKeyVZCRGDUWUSZDRB-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.49
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-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

2-methyl-N-[(4-octoxyphenyl)methyl]propan-1-amine
CID 60657431
(2S)-1-[(4-hexoxyphenyl)methylamino]propan-2-ol
CID 46872164
2-ethoxy-N-[(4-pentoxyphenyl)methyl]propan-1-amine
CID 115655578
1-[(4-butoxyphenyl)methylamino]-3-methylbutan-2-ol
CID 115630592
N-[(4-pentoxyphenyl)methyl]propan-2-amine
CID 29288376
2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770
N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
2-hydroxy-3-[(4-pentoxyphenyl)methylamino]propanamide
CID 106171142
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 115639330
1-(4-pentoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine
CID 28670478
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine (CID 63981906) is 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine is CCCCCOc1ccc(CNCC(C)CSC)cc1.
What is the InChIKey of 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine?
The InChIKey is VZCRGDUWUSZDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NOS/c1-4-5-6-11-19-17-9-7-16(8-10-17)13-18-12-15(2)14-20-3/h7-10,15,18H,4-6,11-14H2,1-3H3.
What are the key properties of 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine?
2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine has a molecular weight of 295.49 g/mol, XLogP of 4.34, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-methylsulfanyl-N-[(4-pentoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 63981906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).