N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine

C16H25NOS — CID 107137025

IUPACN-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(SC)cc1)C1CCCOC1
InChIInChI=1S/C16H25NOS/c1-3-10-17-16(14-5-4-11-18-12-14)13-6-8-15(19-2)9-7-13/h6-9,14,16-17H,3-5,10-12H2,1-2H3
InChIKeyWWSOVZNVXSFPMH-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.88
Rot. Bonds6

About N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine

N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine (PubChem CID 107137025) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine
PubChem CID107137025
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(SC)cc1)C1CCCOC1
InChIInChI=1S/C16H25NOS/c1-3-10-17-16(14-5-4-11-18-12-14)13-6-8-15(19-2)9-7-13/h6-9,14,16-17H,3-5,10-12H2,1-2H3
InChIKeyWWSOVZNVXSFPMH-UHFFFAOYSA-N
XLogP3.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(2-methoxyethyl)phenyl]-(oxan-3-yl)methyl]propan-1-amine
CID 63012897
N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107996097
N-[naphthalen-2-yl(oxan-3-yl)methyl]propan-1-amine
CID 65332373
N-[oxan-3-yl(quinoxalin-6-yl)methyl]propan-1-amine
CID 107136382
N-[(3,5-dimethylcyclohexyl)-(4-methylsulfanylphenyl)methyl]propan-1-amine
CID 104988770
N-[(5-methylfuran-2-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 63013091
(4-methylsulfanylphenyl)-(oxan-3-yl)methanol
CID 107136272
N-[(5-fluoro-2-methylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 65333512
N-[cycloheptyl-(4-methylsulfanylphenyl)methyl]ethanamine
CID 105027812
N-[(2-ethylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107139020
N-[(2-methylpyrimidin-4-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 107136775
N-[(4-cyclobutylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 116506203

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine (CID 107137025) is N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(SC)cc1)C1CCCOC1.
What is the InChIKey of N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine?
The InChIKey is WWSOVZNVXSFPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-3-10-17-16(14-5-4-11-18-12-14)13-6-8-15(19-2)9-7-13/h6-9,14,16-17H,3-5,10-12H2,1-2H3.
What are the key properties of N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine?
N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine has a molecular weight of 279.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107137025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).