N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine

C22H31NOS — CID 27141

IUPACN,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine
SMILESCN(C)CCSCC(Cc1cccc2ccccc12)CC1CCCO1
InChIInChI=1S/C22H31NOS/c1-23(2)12-14-25-17-18(16-21-10-6-13-24-21)15-20-9-5-8-19-7-3-4-11-22(19)20/h3-5,7-9,11,18,21H,6,10,12-17H2,1-2H3
InChIKeyJWSACTCKMPRYSF-UHFFFAOYSA-N
MW357.56 g/mol
LogP4.86
Rot. Bonds9

About N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine

N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine (PubChem CID 27141) has the molecular formula C22H31NOS and a molecular weight of 357.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine
PubChem CID27141
Molecular FormulaC22H31NOS
Molecular Weight357.56 g/mol
Exact Mass357.21
IUPAC NameN,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine
SMILESCN(C)CCSCC(Cc1cccc2ccccc12)CC1CCCO1
InChIInChI=1S/C22H31NOS/c1-23(2)12-14-25-17-18(16-21-10-6-13-24-21)15-20-9-5-8-19-7-3-4-11-22(19)20/h3-5,7-9,11,18,21H,6,10,12-17H2,1-2H3
InChIKeyJWSACTCKMPRYSF-UHFFFAOYSA-N
XLogP4.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.56
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 25346
ethyl 2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoate
CID 170452725
dimethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium
CID 5113288
1-naphthalen-1-yl-5-(oxolan-2-yl)pentan-2-amine
CID 105156579
2-[2-[(2-bromophenyl)methyl]-3-chloropropyl]oxolane
CID 66049471
2-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-3-(oxolan-2-yl)propan-1-amine
CID 62550727
2-hydroxy-2-oxoacetate;N-(2-morpholin-4-ylethyl)-2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propan-1-amine
CID 20975902
2-naphthalen-1-yl-1-(oxan-2-yl)ethanol
CID 115784699
diethyl-[2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propanoyl]oxyethyl]azanium;4-hydroxy-4-oxobut-2-enoate
CID 18543
5-(dimethylamino)-1-naphthalen-1-ylpentan-2-ol
CID 70057285
1-(dimethylamino)-3-naphthalen-1-ylpropan-2-ol
CID 79088048
N-[[4-(dimethylamino)phenyl]methyl]-2-naphthalen-1-yl-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 35526797

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine?
The IUPAC name of N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine (CID 27141) is N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine.
What is the SMILES notation for N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine?
The canonical SMILES for N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine is CN(C)CCSCC(Cc1cccc2ccccc12)CC1CCCO1.
What is the InChIKey of N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine?
The InChIKey is JWSACTCKMPRYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NOS/c1-23(2)12-14-25-17-18(16-21-10-6-13-24-21)15-20-9-5-8-19-7-3-4-11-22(19)20/h3-5,7-9,11,18,21H,6,10,12-17H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine?
N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine has a molecular weight of 357.56 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[2-(naphthalen-1-ylmethyl)-3-(oxolan-2-yl)propyl]sulfanylethanamine is sourced from PubChem (CID 27141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).