N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C11H22N2S — CID 79503336

IUPACN-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCSCC(C)CNC1=NCCCCC1
InChIInChI=1S/C11H22N2S/c1-10(9-14-2)8-13-11-6-4-3-5-7-12-11/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyVLEKNWLJZJOUKJ-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.55
Rot. Bonds4

About N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79503336) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79503336
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC NameN-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCSCC(C)CNC1=NCCCCC1
InChIInChI=1S/C11H22N2S/c1-10(9-14-2)8-13-11-6-4-3-5-7-12-11/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyVLEKNWLJZJOUKJ-UHFFFAOYSA-N
XLogP2.55
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79503336) is N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CSCC(C)CNC1=NCCCCC1.
What is the InChIKey of N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is VLEKNWLJZJOUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-10(9-14-2)8-13-11-6-4-3-5-7-12-11/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 214.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-methylsulfanylpropyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79503336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).