N,4-dimethyl-1-propylsulfanylheptan-2-amine

C12H27NS — CID 65129203

IUPACN,4-dimethyl-1-propylsulfanylheptan-2-amine
SMILESCCCSCC(CC(C)CCC)NC
InChIInChI=1S/C12H27NS/c1-5-7-11(3)9-12(13-4)10-14-8-6-2/h11-13H,5-10H2,1-4H3
InChIKeyLCUHBXSLWFHMSF-UHFFFAOYSA-N
MW217.42 g/mol
LogP3.54
Rot. Bonds9

About N,4-dimethyl-1-propylsulfanylheptan-2-amine

N,4-dimethyl-1-propylsulfanylheptan-2-amine (PubChem CID 65129203) has the molecular formula C12H27NS and a molecular weight of 217.42 g/mol. Its IUPAC name is N,4-dimethyl-1-propylsulfanylheptan-2-amine.

Molecular Properties

Compound NameN,4-dimethyl-1-propylsulfanylheptan-2-amine
PubChem CID65129203
Molecular FormulaC12H27NS
Molecular Weight217.42 g/mol
Exact Mass217.19
IUPAC NameN,4-dimethyl-1-propylsulfanylheptan-2-amine
SMILESCCCSCC(CC(C)CCC)NC
InChIInChI=1S/C12H27NS/c1-5-7-11(3)9-12(13-4)10-14-8-6-2/h11-13H,5-10H2,1-4H3
InChIKeyLCUHBXSLWFHMSF-UHFFFAOYSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.42
LogP ≤ 53.54
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

4-methyl-1-propylsulfanylheptan-2-ol
CID 65130129
1-methoxy-N,2,6-trimethylnonan-4-amine
CID 105138093
N-methyl-1-(2-methylbutylsulfanyl)pentan-2-amine
CID 107763735
N-methyl-1-pentylsulfanylpentan-2-amine
CID 107763052
1-(1,3-dioxolan-2-yl)-N,4-dimethylheptan-2-amine
CID 103546603
3-butylsulfanyl-2-(methylamino)propan-1-ol
CID 64821482
2-(methylamino)-4-(2-methylbutylsulfanyl)butan-1-ol
CID 107764835
1-(5-bromothiophen-2-yl)-N-methyl-3-propylsulfanylpropan-2-amine
CID 65128497
N,6,8,8-tetramethylnonan-4-amine
CID 114982442
cyclohexane;N,4-dimethylheptan-2-amine
CID 144521968
2,4,6,8,10,12-hexamethylpentadecane
CID 15607000
3,5,7,9,11,13,15-heptamethyloctadecane
CID 20645188

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-1-propylsulfanylheptan-2-amine?
The IUPAC name of N,4-dimethyl-1-propylsulfanylheptan-2-amine (CID 65129203) is N,4-dimethyl-1-propylsulfanylheptan-2-amine.
What is the SMILES notation for N,4-dimethyl-1-propylsulfanylheptan-2-amine?
The canonical SMILES for N,4-dimethyl-1-propylsulfanylheptan-2-amine is CCCSCC(CC(C)CCC)NC.
What is the InChIKey of N,4-dimethyl-1-propylsulfanylheptan-2-amine?
The InChIKey is LCUHBXSLWFHMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NS/c1-5-7-11(3)9-12(13-4)10-14-8-6-2/h11-13H,5-10H2,1-4H3.
What are the key properties of N,4-dimethyl-1-propylsulfanylheptan-2-amine?
N,4-dimethyl-1-propylsulfanylheptan-2-amine has a molecular weight of 217.42 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-1-propylsulfanylheptan-2-amine is sourced from PubChem (CID 65129203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).