N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine

C16H34N2OS — CID 115987456

IUPACN-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine
SMILESCCCNCC1(CN(C)C(CC)CSC)CCOCC1
InChIInChI=1S/C16H34N2OS/c1-5-9-17-13-16(7-10-19-11-8-16)14-18(3)15(6-2)12-20-4/h15,17H,5-14H2,1-4H3
InChIKeyYYEAVTWEJXLUOR-UHFFFAOYSA-N
MW302.53 g/mol
LogP2.86
Rot. Bonds10

About N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine

N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine (PubChem CID 115987456) has the molecular formula C16H34N2OS and a molecular weight of 302.53 g/mol. Its IUPAC name is N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine
PubChem CID115987456
Molecular FormulaC16H34N2OS
Molecular Weight302.53 g/mol
Exact Mass302.24
IUPAC NameN-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine
SMILESCCCNCC1(CN(C)C(CC)CSC)CCOCC1
InChIInChI=1S/C16H34N2OS/c1-5-9-17-13-16(7-10-19-11-8-16)14-18(3)15(6-2)12-20-4/h15,17H,5-14H2,1-4H3
InChIKeyYYEAVTWEJXLUOR-UHFFFAOYSA-N
XLogP2.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.53
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine with MolForge

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Related Compounds

N-[[1-(ethylaminomethyl)cyclopentyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 112664870
N-methyl-N-[[1-[(2-methylpropylamino)methyl]cyclopentyl]methyl]-1-methylsulfanylbutan-2-amine
CID 115987455
N-[[1-(ethylaminomethyl)-3-methylcyclohexyl]methyl]-N-methyl-1-methylsulfanylbutan-2-amine
CID 115987473
N-[[1-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cycloheptyl]methyl]cyclopropanamine
CID 115987485
N-[[3-[[ethyl(methyl)amino]methyl]oxolan-3-yl]methyl]propan-1-amine
CID 62262903
N-[[4-[[bis(2-methoxyethyl)amino]methyl]oxan-4-yl]methyl]propan-1-amine
CID 62390997
N-[[4-[[methyl(thiophen-3-ylmethyl)amino]methyl]oxan-4-yl]methyl]propan-1-amine
CID 62392692
N-methyl-1-methylsulfanyl-N-[(4-propylpiperidin-4-yl)methyl]butan-2-amine
CID 112661069
4-[[methyl-[[1-(propylaminomethyl)cyclopentyl]methyl]amino]methyl]oxan-4-ol
CID 114953652
N-[[1-(ethylaminomethyl)cyclopentyl]methyl]-N-methylpentan-3-amine
CID 62256289
[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]oxan-4-yl]methanethiol
CID 112667555
N,3-dimethyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]cyclohexan-1-amine
CID 62391845

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine?
The IUPAC name of N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine (CID 115987456) is N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine.
What is the SMILES notation for N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine?
The canonical SMILES for N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine is CCCNCC1(CN(C)C(CC)CSC)CCOCC1.
What is the InChIKey of N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine?
The InChIKey is YYEAVTWEJXLUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2OS/c1-5-9-17-13-16(7-10-19-11-8-16)14-18(3)15(6-2)12-20-4/h15,17H,5-14H2,1-4H3.
What are the key properties of N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine?
N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine has a molecular weight of 302.53 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-methylsulfanyl-N-[[4-(propylaminomethyl)oxan-4-yl]methyl]butan-2-amine is sourced from PubChem (CID 115987456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).