4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine

C14H27N — CID 126718071

IUPAC4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine
SMILESC=C(C)C(=C)NCCCC(C)CCCC
InChIInChI=1S/C14H27N/c1-6-7-9-13(4)10-8-11-15-14(5)12(2)3/h13,15H,2,5-11H2,1,3-4H3
InChIKeyGEIZGTPLEXZOLV-UHFFFAOYSA-N
MW209.38 g/mol
LogP4.27
Rot. Bonds9

About 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine

4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine (PubChem CID 126718071) has the molecular formula C14H27N and a molecular weight of 209.38 g/mol. Its IUPAC name is 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine.

Molecular Properties

Compound Name4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine
PubChem CID126718071
Molecular FormulaC14H27N
Molecular Weight209.38 g/mol
Exact Mass209.21
IUPAC Name4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine
SMILESC=C(C)C(=C)NCCCC(C)CCCC
InChIInChI=1S/C14H27N/c1-6-7-9-13(4)10-8-11-15-14(5)12(2)3/h13,15H,2,5-11H2,1,3-4H3
InChIKeyGEIZGTPLEXZOLV-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine?
The IUPAC name of 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine (CID 126718071) is 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine.
What is the SMILES notation for 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine?
The canonical SMILES for 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine is C=C(C)C(=C)NCCCC(C)CCCC.
What is the InChIKey of 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine?
The InChIKey is GEIZGTPLEXZOLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N/c1-6-7-9-13(4)10-8-11-15-14(5)12(2)3/h13,15H,2,5-11H2,1,3-4H3.
What are the key properties of 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine?
4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine has a molecular weight of 209.38 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(3-methylbuta-1,3-dien-2-yl)octan-1-amine is sourced from PubChem (CID 126718071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).