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

C9H21NO — CID 144985335

IUPACethane;(2S)-3-propan-2-yloxybut-3-en-2-amine
SMILESC=C(OC(C)C)[C@H](C)N.CC
InChIInChI=1S/C7H15NO.C2H6/c1-5(2)9-7(4)6(3)8;1-2/h5-6H,4,8H2,1-3H3;1-2H3/t6-;/m0./s1
InChIKeyWYFVCQQGHZOEMY-RGMNGODLSA-N
MW159.27 g/mol
LogP2.30
Rot. Bonds3

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

ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine (PubChem CID 144985335) has the molecular formula C9H21NO and a molecular weight of 159.27 g/mol. Its IUPAC name is ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine.

Molecular Properties

Compound Nameethane;(2S)-3-propan-2-yloxybut-3-en-2-amine
PubChem CID144985335
Molecular FormulaC9H21NO
Molecular Weight159.27 g/mol
Exact Mass159.16
IUPAC Nameethane;(2S)-3-propan-2-yloxybut-3-en-2-amine
SMILESC=C(OC(C)C)[C@H](C)N.CC
InChIInChI=1S/C7H15NO.C2H6/c1-5(2)9-7(4)6(3)8;1-2/h5-6H,4,8H2,1-3H3;1-2H3/t6-;/m0./s1
InChIKeyWYFVCQQGHZOEMY-RGMNGODLSA-N
XLogP2.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.27
LogP ≤ 52.30
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 ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine?
The IUPAC name of ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine (CID 144985335) is ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine.
What is the SMILES notation for ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine?
The canonical SMILES for ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine is C=C(OC(C)C)[C@H](C)N.CC.
What is the InChIKey of ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine?
The InChIKey is WYFVCQQGHZOEMY-RGMNGODLSA-N. The full InChI is InChI=1S/C7H15NO.C2H6/c1-5(2)9-7(4)6(3)8;1-2/h5-6H,4,8H2,1-3H3;1-2H3/t6-;/m0./s1.
What are the key properties of ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine?
ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine has a molecular weight of 159.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-3-propan-2-yloxybut-3-en-2-amine is sourced from PubChem (CID 144985335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).