N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine

C12H26N2S — CID 112666095

IUPACN-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine
SMILESCSCCN(C)CCCNC1CCCC1
InChIInChI=1S/C12H26N2S/c1-14(10-11-15-2)9-5-8-13-12-6-3-4-7-12/h12-13H,3-11H2,1-2H3
InChIKeyHBSIKDQLRUFULQ-UHFFFAOYSA-N
MW230.42 g/mol
LogP2.20
Rot. Bonds8

About N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine

N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine (PubChem CID 112666095) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine
PubChem CID112666095
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC NameN-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine
SMILESCSCCN(C)CCCNC1CCCC1
InChIInChI=1S/C12H26N2S/c1-14(10-11-15-2)9-5-8-13-12-6-3-4-7-12/h12-13H,3-11H2,1-2H3
InChIKeyHBSIKDQLRUFULQ-UHFFFAOYSA-N
XLogP2.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine?
The IUPAC name of N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine (CID 112666095) is N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine.
What is the SMILES notation for N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine?
The canonical SMILES for N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine is CSCCN(C)CCCNC1CCCC1.
What is the InChIKey of N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine?
The InChIKey is HBSIKDQLRUFULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-14(10-11-15-2)9-5-8-13-12-6-3-4-7-12/h12-13H,3-11H2,1-2H3.
What are the key properties of N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine?
N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine has a molecular weight of 230.42 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-N'-methyl-N'-(2-methylsulfanylethyl)propane-1,3-diamine is sourced from PubChem (CID 112666095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).