N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine

C13H26N2S — CID 146646997

IUPACN-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine
SMILESC=CCCC(NC)C(=C)SCCCCNC
InChIInChI=1S/C13H26N2S/c1-5-6-9-13(15-4)12(2)16-11-8-7-10-14-3/h5,13-15H,1-2,6-11H2,3-4H3
InChIKeyJAKLZCKJNCJJPD-UHFFFAOYSA-N
MW242.43 g/mol
LogP2.79
Rot. Bonds11

About N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine

N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine (PubChem CID 146646997) has the molecular formula C13H26N2S and a molecular weight of 242.43 g/mol. Its IUPAC name is N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine.

Molecular Properties

Compound NameN-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine
PubChem CID146646997
Molecular FormulaC13H26N2S
Molecular Weight242.43 g/mol
Exact Mass242.18
IUPAC NameN-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine
SMILESC=CCCC(NC)C(=C)SCCCCNC
InChIInChI=1S/C13H26N2S/c1-5-6-9-13(15-4)12(2)16-11-8-7-10-14-3/h5,13-15H,1-2,6-11H2,3-4H3
InChIKeyJAKLZCKJNCJJPD-UHFFFAOYSA-N
XLogP2.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.43
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine?
The IUPAC name of N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine (CID 146646997) is N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine.
What is the SMILES notation for N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine?
The canonical SMILES for N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine is C=CCCC(NC)C(=C)SCCCCNC.
What is the InChIKey of N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine?
The InChIKey is JAKLZCKJNCJJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2S/c1-5-6-9-13(15-4)12(2)16-11-8-7-10-14-3/h5,13-15H,1-2,6-11H2,3-4H3.
What are the key properties of N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine?
N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine has a molecular weight of 242.43 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(methylamino)butylsulfanyl]hepta-1,6-dien-3-amine is sourced from PubChem (CID 146646997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).