N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine

C18H39NOS — CID 45378818

IUPACN-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine
SMILESCCCCC(CSCCC)OCN(CCCC)CCCC
InChIInChI=1S/C18H39NOS/c1-5-9-12-18(16-21-15-8-4)20-17-19(13-10-6-2)14-11-7-3/h18H,5-17H2,1-4H3
InChIKeyWGBSNZONKVCPEF-UHFFFAOYSA-N
MW317.58 g/mol
LogP5.56
Rot. Bonds16

About N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine

N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine (PubChem CID 45378818) has the molecular formula C18H39NOS and a molecular weight of 317.58 g/mol. Its IUPAC name is N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine.

Molecular Properties

Compound NameN-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine
PubChem CID45378818
Molecular FormulaC18H39NOS
Molecular Weight317.58 g/mol
Exact Mass317.28
IUPAC NameN-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine
SMILESCCCCC(CSCCC)OCN(CCCC)CCCC
InChIInChI=1S/C18H39NOS/c1-5-9-12-18(16-21-15-8-4)20-17-19(13-10-6-2)14-11-7-3/h18H,5-17H2,1-4H3
InChIKeyWGBSNZONKVCPEF-UHFFFAOYSA-N
XLogP5.56
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.58
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-pentyl-N-[(1-phenoxy-3-propylsulfanylpropan-2-yl)oxymethyl]pentan-1-amine
CID 139267319
1-(1-propylsulfanyloctan-2-yloxymethyl)piperidine
CID 46850715
N-butyl-N-[(dibutylamino)methoxymethoxymethyl]butan-1-amine
CID 87094699
1-(1-butylsulfanyloctan-2-yloxymethyl)piperidine
CID 138377056
5-ethoxynonane
CID 91187482
N-ethyl-N-(3-heptan-4-yloxypropyl)butan-1-amine
CID 142932877
N-(methoxymethyl)-N-propylbutan-1-amine
CID 87396533
N,N-bis(2-butylsulfanylethyl)butan-1-amine
CID 5071459
3-propoxyheptane
CID 91289422
1-propylsulfanylundecan-2-amine
CID 65129364
4-(1-hexylsulfanylheptan-2-yloxymethyl)morpholine
CID 138857567
1-propylsulfanyloctan-2-ol
CID 65130128

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine?
The IUPAC name of N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine (CID 45378818) is N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine.
What is the SMILES notation for N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine?
The canonical SMILES for N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine is CCCCC(CSCCC)OCN(CCCC)CCCC.
What is the InChIKey of N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine?
The InChIKey is WGBSNZONKVCPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H39NOS/c1-5-9-12-18(16-21-15-8-4)20-17-19(13-10-6-2)14-11-7-3/h18H,5-17H2,1-4H3.
What are the key properties of N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine?
N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine has a molecular weight of 317.58 g/mol, XLogP of 5.56, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-(1-propylsulfanylhexan-2-yloxymethyl)butan-1-amine is sourced from PubChem (CID 45378818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).