(2S)-3-propan-2-yloxybut-3-en-2-amine

C7H15NO — CID 118683048

IUPAC(2S)-3-propan-2-yloxybut-3-en-2-amine
SMILESC=C(OC(C)C)[C@H](C)N
InChIInChI=1S/C7H15NO/c1-5(2)9-7(4)6(3)8/h5-6H,4,8H2,1-3H3/t6-/m0/s1
InChIKeyIBQWSAUQLIPKLB-LURJTMIESA-N
MW129.20 g/mol
LogP1.27
Rot. Bonds3

About (2S)-3-propan-2-yloxybut-3-en-2-amine

(2S)-3-propan-2-yloxybut-3-en-2-amine (PubChem CID 118683048) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is (2S)-3-propan-2-yloxybut-3-en-2-amine.

Molecular Properties

Compound Name(2S)-3-propan-2-yloxybut-3-en-2-amine
PubChem CID118683048
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name(2S)-3-propan-2-yloxybut-3-en-2-amine
SMILESC=C(OC(C)C)[C@H](C)N
InChIInChI=1S/C7H15NO/c1-5(2)9-7(4)6(3)8/h5-6H,4,8H2,1-3H3/t6-/m0/s1
InChIKeyIBQWSAUQLIPKLB-LURJTMIESA-N
XLogP1.27
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-propan-2-yloxybut-3-en-2-amine?
The IUPAC name of (2S)-3-propan-2-yloxybut-3-en-2-amine (CID 118683048) is (2S)-3-propan-2-yloxybut-3-en-2-amine.
What is the SMILES notation for (2S)-3-propan-2-yloxybut-3-en-2-amine?
The canonical SMILES for (2S)-3-propan-2-yloxybut-3-en-2-amine is C=C(OC(C)C)[C@H](C)N.
What is the InChIKey of (2S)-3-propan-2-yloxybut-3-en-2-amine?
The InChIKey is IBQWSAUQLIPKLB-LURJTMIESA-N. The full InChI is InChI=1S/C7H15NO/c1-5(2)9-7(4)6(3)8/h5-6H,4,8H2,1-3H3/t6-/m0/s1.
What are the key properties of (2S)-3-propan-2-yloxybut-3-en-2-amine?
(2S)-3-propan-2-yloxybut-3-en-2-amine has a molecular weight of 129.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-propan-2-yloxybut-3-en-2-amine is sourced from PubChem (CID 118683048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).