3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine

C22H37NOS — CID 135218771

IUPAC3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine
SMILESCCCCCCCC1CCc2cc(CCCN(C)SOC)ccc2C1
InChIInChI=1S/C22H37NOS/c1-4-5-6-7-8-10-19-12-14-22-18-20(13-15-21(22)17-19)11-9-16-23(2)25-24-3/h13,15,18-19H,4-12,14,16-17H2,1-3H3
InChIKeyNFDTUHRDYBTBRI-UHFFFAOYSA-N
MW363.61 g/mol
LogP6.23
Rot. Bonds12

About 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine

3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine (PubChem CID 135218771) has the molecular formula C22H37NOS and a molecular weight of 363.61 g/mol. Its IUPAC name is 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine
PubChem CID135218771
Molecular FormulaC22H37NOS
Molecular Weight363.61 g/mol
Exact Mass363.26
IUPAC Name3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine
SMILESCCCCCCCC1CCc2cc(CCCN(C)SOC)ccc2C1
InChIInChI=1S/C22H37NOS/c1-4-5-6-7-8-10-19-12-14-22-18-20(13-15-21(22)17-19)11-9-16-23(2)25-24-3/h13,15,18-19H,4-12,14,16-17H2,1-3H3
InChIKeyNFDTUHRDYBTBRI-UHFFFAOYSA-N
XLogP6.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.61
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-heptyl-6-(4-hexylphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500542
3-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218621
methyl 6-heptyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 58719130
3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218755
6-(1-heptylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 57297875
6-decyl-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
CID 139896307
2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 14298811
2-hexyl-6-(4-pentoxyphenyl)-1,2,3,4-tetrahydronaphthalene
CID 20500404
6-(4-ethoxyphenyl)-2-octyl-1,2,3,4-tetrahydronaphthalene
CID 20500248
6-[2-(4-pentylcyclohexyl)ethyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 139877548
6-(4-butylcyclohexyl)-2-pentyl-1,2,3,4-tetrahydronaphthalene
CID 20500738
6-butyl-2-[4-(4-butylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849519

Frequently Asked Questions

What is the IUPAC name of 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine?
The IUPAC name of 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine (CID 135218771) is 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine.
What is the SMILES notation for 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine?
The canonical SMILES for 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine is CCCCCCCC1CCc2cc(CCCN(C)SOC)ccc2C1.
What is the InChIKey of 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine?
The InChIKey is NFDTUHRDYBTBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NOS/c1-4-5-6-7-8-10-19-12-14-22-18-20(13-15-21(22)17-19)11-9-16-23(2)25-24-3/h13,15,18-19H,4-12,14,16-17H2,1-3H3.
What are the key properties of 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine?
3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine has a molecular weight of 363.61 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-heptyl-5,6,7,8-tetrahydronaphthalen-2-yl)-N-methoxysulfanyl-N-methylpropan-1-amine is sourced from PubChem (CID 135218771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).