3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine

C14H24N2S — CID 166894881

IUPAC3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine
SMILESC=C=C(CN)CCSC(CC=C)C(=C)N(C)C
InChIInChI=1S/C14H24N2S/c1-6-8-14(12(3)16(4)5)17-10-9-13(7-2)11-15/h6,14H,1-3,8-11,15H2,4-5H3
InChIKeyXNVQFARUJKSUKY-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.80
Rot. Bonds9

About 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine

3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine (PubChem CID 166894881) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine.

Molecular Properties

Compound Name3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine
PubChem CID166894881
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine
SMILESC=C=C(CN)CCSC(CC=C)C(=C)N(C)C
InChIInChI=1S/C14H24N2S/c1-6-8-14(12(3)16(4)5)17-10-9-13(7-2)11-15/h6,14H,1-3,8-11,15H2,4-5H3
InChIKeyXNVQFARUJKSUKY-UHFFFAOYSA-N
XLogP2.80
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine?
The IUPAC name of 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine (CID 166894881) is 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine.
What is the SMILES notation for 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine?
The canonical SMILES for 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine is C=C=C(CN)CCSC(CC=C)C(=C)N(C)C.
What is the InChIKey of 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine?
The InChIKey is XNVQFARUJKSUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-6-8-14(12(3)16(4)5)17-10-9-13(7-2)11-15/h6,14H,1-3,8-11,15H2,4-5H3.
What are the key properties of 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine?
3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine has a molecular weight of 252.43 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)penta-3,4-dienylsulfanyl]-N,N-dimethylhexa-1,5-dien-2-amine is sourced from PubChem (CID 166894881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).