3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine

C12H21NO — CID 158134371

IUPAC3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine
SMILESC=C(C)C(=C)OCCNC(=C)C(C)C
InChIInChI=1S/C12H21NO/c1-9(2)11(5)13-7-8-14-12(6)10(3)4/h9,13H,3,5-8H2,1-2,4H3
InChIKeyQROZRCJTRGMBHI-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.85
Rot. Bonds7

About 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine

3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine (PubChem CID 158134371) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine
PubChem CID158134371
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine
SMILESC=C(C)C(=C)OCCNC(=C)C(C)C
InChIInChI=1S/C12H21NO/c1-9(2)11(5)13-7-8-14-12(6)10(3)4/h9,13H,3,5-8H2,1-2,4H3
InChIKeyQROZRCJTRGMBHI-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine?
The IUPAC name of 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine (CID 158134371) is 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine.
What is the SMILES notation for 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine?
The canonical SMILES for 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine is C=C(C)C(=C)OCCNC(=C)C(C)C.
What is the InChIKey of 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine?
The InChIKey is QROZRCJTRGMBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)11(5)13-7-8-14-12(6)10(3)4/h9,13H,3,5-8H2,1-2,4H3.
What are the key properties of 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine?
3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine has a molecular weight of 195.31 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]but-1-en-2-amine is sourced from PubChem (CID 158134371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).