(1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine

C12H23N — CID 134338397

IUPAC(1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine
SMILESC=CC(CC)/C(=C\NC)C(C)(C)C
InChIInChI=1S/C12H23N/c1-7-10(8-2)11(9-13-6)12(3,4)5/h7,9-10,13H,1,8H2,2-6H3/b11-9+
InChIKeyKRSUDMDFFPEKIO-PKNBQFBNSA-N
MW181.32 g/mol
LogP3.35
Rot. Bonds4

About (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine

(1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine (PubChem CID 134338397) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine.

Molecular Properties

Compound Name(1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine
PubChem CID134338397
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine
SMILESC=CC(CC)/C(=C\NC)C(C)(C)C
InChIInChI=1S/C12H23N/c1-7-10(8-2)11(9-13-6)12(3,4)5/h7,9-10,13H,1,8H2,2-6H3/b11-9+
InChIKeyKRSUDMDFFPEKIO-PKNBQFBNSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine?
The IUPAC name of (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine (CID 134338397) is (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine.
What is the SMILES notation for (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine?
The canonical SMILES for (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine is C=CC(CC)/C(=C\NC)C(C)(C)C.
What is the InChIKey of (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine?
The InChIKey is KRSUDMDFFPEKIO-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H23N/c1-7-10(8-2)11(9-13-6)12(3,4)5/h7,9-10,13H,1,8H2,2-6H3/b11-9+.
What are the key properties of (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine?
(1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine has a molecular weight of 181.32 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-tert-butyl-3-ethyl-N-methylpenta-1,4-dien-1-amine is sourced from PubChem (CID 134338397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).