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

C8H15N — CID 139321589

IUPACN-buta-1,3-dien-2-yl-2-methylpropan-1-amine
SMILESC=CC(=C)NCC(C)C
InChIInChI=1S/C8H15N/c1-5-8(4)9-6-7(2)3/h5,7,9H,1,4,6H2,2-3H3
InChIKeyUBXGZVQBHVJTSY-UHFFFAOYSA-N
MW125.21 g/mol
LogP1.93
Rot. Bonds4

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

N-buta-1,3-dien-2-yl-2-methylpropan-1-amine (PubChem CID 139321589) has the molecular formula C8H15N and a molecular weight of 125.21 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-2-methylpropan-1-amine
PubChem CID139321589
Molecular FormulaC8H15N
Molecular Weight125.21 g/mol
Exact Mass125.12
IUPAC NameN-buta-1,3-dien-2-yl-2-methylpropan-1-amine
SMILESC=CC(=C)NCC(C)C
InChIInChI=1S/C8H15N/c1-5-8(4)9-6-7(2)3/h5,7,9H,1,4,6H2,2-3H3
InChIKeyUBXGZVQBHVJTSY-UHFFFAOYSA-N
XLogP1.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.21
LogP ≤ 51.93
H-Bond Donors ≤ 51
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-2-methylpropan-1-amine?
The IUPAC name of N-buta-1,3-dien-2-yl-2-methylpropan-1-amine (CID 139321589) is N-buta-1,3-dien-2-yl-2-methylpropan-1-amine.
What is the SMILES notation for N-buta-1,3-dien-2-yl-2-methylpropan-1-amine?
The canonical SMILES for N-buta-1,3-dien-2-yl-2-methylpropan-1-amine is C=CC(=C)NCC(C)C.
What is the InChIKey of N-buta-1,3-dien-2-yl-2-methylpropan-1-amine?
The InChIKey is UBXGZVQBHVJTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N/c1-5-8(4)9-6-7(2)3/h5,7,9H,1,4,6H2,2-3H3.
What are the key properties of N-buta-1,3-dien-2-yl-2-methylpropan-1-amine?
N-buta-1,3-dien-2-yl-2-methylpropan-1-amine has a molecular weight of 125.21 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-2-methylpropan-1-amine is sourced from PubChem (CID 139321589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).