(2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine

C7H15NO — CID 152953520

IUPAC(2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine
SMILESC=C(C)[C@@H](COC)NC
InChIInChI=1S/C7H15NO/c1-6(2)7(8-3)5-9-4/h7-8H,1,5H2,2-4H3/t7-/m1/s1
InChIKeyUPECBPMKHQMPRN-SSDOTTSWSA-N
MW129.20 g/mol
LogP0.80
Rot. Bonds4

About (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine

(2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine (PubChem CID 152953520) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine.

Molecular Properties

Compound Name(2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine
PubChem CID152953520
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name(2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine
SMILESC=C(C)[C@@H](COC)NC
InChIInChI=1S/C7H15NO/c1-6(2)7(8-3)5-9-4/h7-8H,1,5H2,2-4H3/t7-/m1/s1
InChIKeyUPECBPMKHQMPRN-SSDOTTSWSA-N
XLogP0.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.80
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 (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine?
The IUPAC name of (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine (CID 152953520) is (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine.
What is the SMILES notation for (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine?
The canonical SMILES for (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine is C=C(C)[C@@H](COC)NC.
What is the InChIKey of (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine?
The InChIKey is UPECBPMKHQMPRN-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H15NO/c1-6(2)7(8-3)5-9-4/h7-8H,1,5H2,2-4H3/t7-/m1/s1.
What are the key properties of (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine?
(2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine has a molecular weight of 129.20 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-N,3-dimethylbut-3-en-2-amine is sourced from PubChem (CID 152953520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).