(2S)-N-ethyl-3-methylbut-3-en-2-amine

C7H15N — CID 89198318

IUPAC(2S)-N-ethyl-3-methylbut-3-en-2-amine
SMILESC=C(C)[C@H](C)NCC
InChIInChI=1S/C7H15N/c1-5-8-7(4)6(2)3/h7-8H,2,5H2,1,3-4H3/t7-/m0/s1
InChIKeyJTBGUWYLCOHACV-ZETCQYMHSA-N
MW113.20 g/mol
LogP1.56
Rot. Bonds3

About (2S)-N-ethyl-3-methylbut-3-en-2-amine

(2S)-N-ethyl-3-methylbut-3-en-2-amine (PubChem CID 89198318) has the molecular formula C7H15N and a molecular weight of 113.20 g/mol. Its IUPAC name is (2S)-N-ethyl-3-methylbut-3-en-2-amine.

Molecular Properties

Compound Name(2S)-N-ethyl-3-methylbut-3-en-2-amine
PubChem CID89198318
Molecular FormulaC7H15N
Molecular Weight113.20 g/mol
Exact Mass113.12
IUPAC Name(2S)-N-ethyl-3-methylbut-3-en-2-amine
SMILESC=C(C)[C@H](C)NCC
InChIInChI=1S/C7H15N/c1-5-8-7(4)6(2)3/h7-8H,2,5H2,1,3-4H3/t7-/m0/s1
InChIKeyJTBGUWYLCOHACV-ZETCQYMHSA-N
XLogP1.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.20
LogP ≤ 51.56
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 (2S)-N-ethyl-3-methylbut-3-en-2-amine?
The IUPAC name of (2S)-N-ethyl-3-methylbut-3-en-2-amine (CID 89198318) is (2S)-N-ethyl-3-methylbut-3-en-2-amine.
What is the SMILES notation for (2S)-N-ethyl-3-methylbut-3-en-2-amine?
The canonical SMILES for (2S)-N-ethyl-3-methylbut-3-en-2-amine is C=C(C)[C@H](C)NCC.
What is the InChIKey of (2S)-N-ethyl-3-methylbut-3-en-2-amine?
The InChIKey is JTBGUWYLCOHACV-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H15N/c1-5-8-7(4)6(2)3/h7-8H,2,5H2,1,3-4H3/t7-/m0/s1.
What are the key properties of (2S)-N-ethyl-3-methylbut-3-en-2-amine?
(2S)-N-ethyl-3-methylbut-3-en-2-amine has a molecular weight of 113.20 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-ethyl-3-methylbut-3-en-2-amine is sourced from PubChem (CID 89198318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).