N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine

C16H30N2S — CID 144977027

IUPACN'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine
SMILESCCCCN(C)CCNCCSCC1=CC=CCC1
InChIInChI=1S/C16H30N2S/c1-3-4-12-18(2)13-10-17-11-14-19-15-16-8-6-5-7-9-16/h5-6,8,17H,3-4,7,9-15H2,1-2H3
InChIKeyKSDLIGUZUNJPJQ-UHFFFAOYSA-N
MW282.50 g/mol
LogP3.32
Rot. Bonds11

About N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine

N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine (PubChem CID 144977027) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine
PubChem CID144977027
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC NameN'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine
SMILESCCCCN(C)CCNCCSCC1=CC=CCC1
InChIInChI=1S/C16H30N2S/c1-3-4-12-18(2)13-10-17-11-14-19-15-16-8-6-5-7-9-16/h5-6,8,17H,3-4,7,9-15H2,1-2H3
InChIKeyKSDLIGUZUNJPJQ-UHFFFAOYSA-N
XLogP3.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.32
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'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine (CID 144977027) is N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine is CCCCN(C)CCNCCSCC1=CC=CCC1.
What is the InChIKey of N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine?
The InChIKey is KSDLIGUZUNJPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-3-4-12-18(2)13-10-17-11-14-19-15-16-8-6-5-7-9-16/h5-6,8,17H,3-4,7,9-15H2,1-2H3.
What are the key properties of N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine?
N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine has a molecular weight of 282.50 g/mol, XLogP of 3.32, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N-[2-(cyclohexa-1,3-dien-1-ylmethylsulfanyl)ethyl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 144977027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).