3-methyl-1-propan-2-yloxybut-3-en-2-amine

C8H17NO — CID 105163602

IUPAC3-methyl-1-propan-2-yloxybut-3-en-2-amine
SMILESC=C(C)C(N)COC(C)C
InChIInChI=1S/C8H17NO/c1-6(2)8(9)5-10-7(3)4/h7-8H,1,5,9H2,2-4H3
InChIKeyNGTLCNQKKONLQD-UHFFFAOYSA-N
MW143.23 g/mol
LogP1.31
Rot. Bonds4

About 3-methyl-1-propan-2-yloxybut-3-en-2-amine

3-methyl-1-propan-2-yloxybut-3-en-2-amine (PubChem CID 105163602) has the molecular formula C8H17NO and a molecular weight of 143.23 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yloxybut-3-en-2-amine.

Molecular Properties

Compound Name3-methyl-1-propan-2-yloxybut-3-en-2-amine
PubChem CID105163602
Molecular FormulaC8H17NO
Molecular Weight143.23 g/mol
Exact Mass143.13
IUPAC Name3-methyl-1-propan-2-yloxybut-3-en-2-amine
SMILESC=C(C)C(N)COC(C)C
InChIInChI=1S/C8H17NO/c1-6(2)8(9)5-10-7(3)4/h7-8H,1,5,9H2,2-4H3
InChIKeyNGTLCNQKKONLQD-UHFFFAOYSA-N
XLogP1.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-methyl-1-propan-2-yloxybut-3-en-2-amine?
The IUPAC name of 3-methyl-1-propan-2-yloxybut-3-en-2-amine (CID 105163602) is 3-methyl-1-propan-2-yloxybut-3-en-2-amine.
What is the SMILES notation for 3-methyl-1-propan-2-yloxybut-3-en-2-amine?
The canonical SMILES for 3-methyl-1-propan-2-yloxybut-3-en-2-amine is C=C(C)C(N)COC(C)C.
What is the InChIKey of 3-methyl-1-propan-2-yloxybut-3-en-2-amine?
The InChIKey is NGTLCNQKKONLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO/c1-6(2)8(9)5-10-7(3)4/h7-8H,1,5,9H2,2-4H3.
What are the key properties of 3-methyl-1-propan-2-yloxybut-3-en-2-amine?
3-methyl-1-propan-2-yloxybut-3-en-2-amine has a molecular weight of 143.23 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yloxybut-3-en-2-amine is sourced from PubChem (CID 105163602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).