N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine

C12H25NS — CID 138700184

IUPACN-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine
SMILESCSCCCCC1(CNC(C)C)CC1
InChIInChI=1S/C12H25NS/c1-11(2)13-10-12(7-8-12)6-4-5-9-14-3/h11,13H,4-10H2,1-3H3
InChIKeyPDEFFAZRINJBNC-UHFFFAOYSA-N
MW215.41 g/mol
LogP3.30
Rot. Bonds8

About N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine

N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine (PubChem CID 138700184) has the molecular formula C12H25NS and a molecular weight of 215.41 g/mol. Its IUPAC name is N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine
PubChem CID138700184
Molecular FormulaC12H25NS
Molecular Weight215.41 g/mol
Exact Mass215.17
IUPAC NameN-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine
SMILESCSCCCCC1(CNC(C)C)CC1
InChIInChI=1S/C12H25NS/c1-11(2)13-10-12(7-8-12)6-4-5-9-14-3/h11,13H,4-10H2,1-3H3
InChIKeyPDEFFAZRINJBNC-UHFFFAOYSA-N
XLogP3.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.41
LogP ≤ 53.30
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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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine (CID 138700184) is N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine is CSCCCCC1(CNC(C)C)CC1.
What is the InChIKey of N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine?
The InChIKey is PDEFFAZRINJBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NS/c1-11(2)13-10-12(7-8-12)6-4-5-9-14-3/h11,13H,4-10H2,1-3H3.
What are the key properties of N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine?
N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine has a molecular weight of 215.41 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylsulfanylbutyl)cyclopropyl]methyl]propan-2-amine is sourced from PubChem (CID 138700184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).