N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine

C16H25NOS — CID 66349440

IUPACN-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCC2CCCCO2)c1
InChIInChI=1S/C16H25NOS/c1-13(2)17-11-14-6-5-8-16(10-14)19-12-15-7-3-4-9-18-15/h5-6,8,10,13,15,17H,3-4,7,9,11-12H2,1-2H3
InChIKeyFNNAPOKGAXVAPJ-UHFFFAOYSA-N
MW279.45 g/mol
LogP3.85
Rot. Bonds6

About N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine

N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 66349440) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID66349440
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC NameN-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCC2CCCCO2)c1
InChIInChI=1S/C16H25NOS/c1-13(2)17-11-14-6-5-8-16(10-14)19-12-15-7-3-4-9-18-15/h5-6,8,10,13,15,17H,3-4,7,9,11-12H2,1-2H3
InChIKeyFNNAPOKGAXVAPJ-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[3-(oxan-2-ylmethylsulfanyl)phenyl]methanamine
CID 66346845
5-[[3-[(propan-2-ylamino)methyl]phenyl]sulfanylmethyl]-1,3-oxazolidin-2-one
CID 66349647
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-[[methyl(oxolan-2-ylmethyl)amino]methyl]phenyl]methyl]propan-2-amine
CID 62436952
N-[[3-methoxy-4-(oxan-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43591754
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
1-(oxolan-2-yl)-N-[3-[(propan-2-ylamino)methyl]phenyl]methanesulfonamide
CID 106911397
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-cyclopropyl-3-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylpropanamide
CID 66347114
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696

Frequently Asked Questions

What is the IUPAC name of N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine (CID 66349440) is N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(SCC2CCCCO2)c1.
What is the InChIKey of N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is FNNAPOKGAXVAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-13(2)17-11-14-6-5-8-16(10-14)19-12-15-7-3-4-9-18-15/h5-6,8,10,13,15,17H,3-4,7,9,11-12H2,1-2H3.
What are the key properties of N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 279.45 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(oxan-2-ylmethylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66349440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).