N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine

C16H31N — CID 123547911

IUPACN-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine
SMILESC=CC=CN(C(C)CCCCC)C(C)(C)CC
InChIInChI=1S/C16H31N/c1-7-10-12-13-15(4)17(14-11-8-2)16(5,6)9-3/h8,11,14-15H,2,7,9-10,12-13H2,1,3-6H3
InChIKeyODBGTYRVRGBUCR-UHFFFAOYSA-N
MW237.43 g/mol
LogP5.15
Rot. Bonds9

About N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine

N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine (PubChem CID 123547911) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine.

Molecular Properties

Compound NameN-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine
PubChem CID123547911
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC NameN-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine
SMILESC=CC=CN(C(C)CCCCC)C(C)(C)CC
InChIInChI=1S/C16H31N/c1-7-10-12-13-15(4)17(14-11-8-2)16(5,6)9-3/h8,11,14-15H,2,7,9-10,12-13H2,1,3-6H3
InChIKeyODBGTYRVRGBUCR-UHFFFAOYSA-N
XLogP5.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500237.43
LogP ≤ 55.15
H-Bond Donors ≤ 50
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 N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine?
The IUPAC name of N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine (CID 123547911) is N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine.
What is the SMILES notation for N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine?
The canonical SMILES for N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine is C=CC=CN(C(C)CCCCC)C(C)(C)CC.
What is the InChIKey of N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine?
The InChIKey is ODBGTYRVRGBUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N/c1-7-10-12-13-15(4)17(14-11-8-2)16(5,6)9-3/h8,11,14-15H,2,7,9-10,12-13H2,1,3-6H3.
What are the key properties of N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine?
N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine has a molecular weight of 237.43 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dienyl-N-(2-methylbutan-2-yl)heptan-2-amine is sourced from PubChem (CID 123547911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).