N,2-dimethyl-1-methylsulfanyltridecan-3-amine

C16H35NS — CID 114221941

IUPACN,2-dimethyl-1-methylsulfanyltridecan-3-amine
SMILESCCCCCCCCCCC(NC)C(C)CSC
InChIInChI=1S/C16H35NS/c1-5-6-7-8-9-10-11-12-13-16(17-3)15(2)14-18-4/h15-17H,5-14H2,1-4H3
InChIKeySTJLHZJTWQWACX-UHFFFAOYSA-N
MW273.53 g/mol
LogP5.10
Rot. Bonds13

About N,2-dimethyl-1-methylsulfanyltridecan-3-amine

N,2-dimethyl-1-methylsulfanyltridecan-3-amine (PubChem CID 114221941) has the molecular formula C16H35NS and a molecular weight of 273.53 g/mol. Its IUPAC name is N,2-dimethyl-1-methylsulfanyltridecan-3-amine.

Molecular Properties

Compound NameN,2-dimethyl-1-methylsulfanyltridecan-3-amine
PubChem CID114221941
Molecular FormulaC16H35NS
Molecular Weight273.53 g/mol
Exact Mass273.25
IUPAC NameN,2-dimethyl-1-methylsulfanyltridecan-3-amine
SMILESCCCCCCCCCCC(NC)C(C)CSC
InChIInChI=1S/C16H35NS/c1-5-6-7-8-9-10-11-12-13-16(17-3)15(2)14-18-4/h15-17H,5-14H2,1-4H3
InChIKeySTJLHZJTWQWACX-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(methylamino)octan-2-ol
CID 166770320
3-ethyl-N-methylnonan-4-amine
CID 115837459
1,1-diethoxy-N-methylundecan-2-amine
CID 79495971
N-methyltetradecan-2-amine
CID 54073704
11,12-dimethyltricosane
CID 173430605
16,17-dimethyltritriacontane
CID 91506561
(10S,11S)-10,11-dimethylicosane
CID 14870619
2-methyldecane
CID 23415
2-methylpentaoctacontane
CID 90745672
11,12-dimethyloctacosane
CID 23345853
2-methyltetratriacontane
CID 14275207
8,9-dimethylhexacosane
CID 160651612

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-1-methylsulfanyltridecan-3-amine?
The IUPAC name of N,2-dimethyl-1-methylsulfanyltridecan-3-amine (CID 114221941) is N,2-dimethyl-1-methylsulfanyltridecan-3-amine.
What is the SMILES notation for N,2-dimethyl-1-methylsulfanyltridecan-3-amine?
The canonical SMILES for N,2-dimethyl-1-methylsulfanyltridecan-3-amine is CCCCCCCCCCC(NC)C(C)CSC.
What is the InChIKey of N,2-dimethyl-1-methylsulfanyltridecan-3-amine?
The InChIKey is STJLHZJTWQWACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NS/c1-5-6-7-8-9-10-11-12-13-16(17-3)15(2)14-18-4/h15-17H,5-14H2,1-4H3.
What are the key properties of N,2-dimethyl-1-methylsulfanyltridecan-3-amine?
N,2-dimethyl-1-methylsulfanyltridecan-3-amine has a molecular weight of 273.53 g/mol, XLogP of 5.10, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-1-methylsulfanyltridecan-3-amine is sourced from PubChem (CID 114221941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).