N-buta-1,3-dien-2-yl-N-butylbutan-1-amine

C12H23N — CID 87132398

IUPACN-buta-1,3-dien-2-yl-N-butylbutan-1-amine
SMILESC=CC(=C)N(CCCC)CCCC
InChIInChI=1S/C12H23N/c1-5-8-10-13(11-9-6-2)12(4)7-3/h7H,3-6,8-11H2,1-2H3
InChIKeyAKNGPKULVGKNOQ-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.59
Rot. Bonds8

About N-buta-1,3-dien-2-yl-N-butylbutan-1-amine

N-buta-1,3-dien-2-yl-N-butylbutan-1-amine (PubChem CID 87132398) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-N-butylbutan-1-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-N-butylbutan-1-amine
PubChem CID87132398
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-buta-1,3-dien-2-yl-N-butylbutan-1-amine
SMILESC=CC(=C)N(CCCC)CCCC
InChIInChI=1S/C12H23N/c1-5-8-10-13(11-9-6-2)12(4)7-3/h7H,3-6,8-11H2,1-2H3
InChIKeyAKNGPKULVGKNOQ-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-N-butylbutan-1-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-N-butylbutan-1-amine (CID 87132398) is N-buta-1,3-dien-2-yl-N-butylbutan-1-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-N-butylbutan-1-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-N-butylbutan-1-amine is C=CC(=C)N(CCCC)CCCC.
What is the InChIKey of N-buta-1,3-dien-2-yl-N-butylbutan-1-amine?
The InChIKey is AKNGPKULVGKNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-5-8-10-13(11-9-6-2)12(4)7-3/h7H,3-6,8-11H2,1-2H3.
What are the key properties of N-buta-1,3-dien-2-yl-N-butylbutan-1-amine?
N-buta-1,3-dien-2-yl-N-butylbutan-1-amine has a molecular weight of 181.32 g/mol, XLogP of 3.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-N-butylbutan-1-amine is sourced from PubChem (CID 87132398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).