3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine

C16H33NO — CID 142616528

IUPAC3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine
SMILESC=C(NCCCCOCCCCC(C)C)C(C)C
InChIInChI=1S/C16H33NO/c1-14(2)10-6-8-12-18-13-9-7-11-17-16(5)15(3)4/h14-15,17H,5-13H2,1-4H3
InChIKeyODYHVKFFQQSIHW-UHFFFAOYSA-N
MW255.45 g/mol
LogP4.37
Rot. Bonds12

About 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine

3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine (PubChem CID 142616528) has the molecular formula C16H33NO and a molecular weight of 255.45 g/mol. Its IUPAC name is 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine.

Molecular Properties

Compound Name3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine
PubChem CID142616528
Molecular FormulaC16H33NO
Molecular Weight255.45 g/mol
Exact Mass255.26
IUPAC Name3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine
SMILESC=C(NCCCCOCCCCC(C)C)C(C)C
InChIInChI=1S/C16H33NO/c1-14(2)10-6-8-12-18-13-9-7-11-17-16(5)15(3)4/h14-15,17H,5-13H2,1-4H3
InChIKeyODYHVKFFQQSIHW-UHFFFAOYSA-N
XLogP4.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 54.37
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 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine?
The IUPAC name of 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine (CID 142616528) is 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine.
What is the SMILES notation for 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine?
The canonical SMILES for 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine is C=C(NCCCCOCCCCC(C)C)C(C)C.
What is the InChIKey of 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine?
The InChIKey is ODYHVKFFQQSIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO/c1-14(2)10-6-8-12-18-13-9-7-11-17-16(5)15(3)4/h14-15,17H,5-13H2,1-4H3.
What are the key properties of 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine?
3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine has a molecular weight of 255.45 g/mol, XLogP of 4.37, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-(5-methylhexoxy)butyl]but-1-en-2-amine is sourced from PubChem (CID 142616528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).