(3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine

C9H17NO — CID 146180433

IUPAC(3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine
SMILESC=C[C@@H](N)CCC1OC1(C)C
InChIInChI=1S/C9H17NO/c1-4-7(10)5-6-8-9(2,3)11-8/h4,7-8H,1,5-6,10H2,2-3H3/t7-,8?/m1/s1
InChIKeyQVZWFLXOXVCTHR-GVHYBUMESA-N
MW155.24 g/mol
LogP1.46
Rot. Bonds4

About (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine

(3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine (PubChem CID 146180433) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine.

Molecular Properties

Compound Name(3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine
PubChem CID146180433
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine
SMILESC=C[C@@H](N)CCC1OC1(C)C
InChIInChI=1S/C9H17NO/c1-4-7(10)5-6-8-9(2,3)11-8/h4,7-8H,1,5-6,10H2,2-3H3/t7-,8?/m1/s1
InChIKeyQVZWFLXOXVCTHR-GVHYBUMESA-N
XLogP1.46
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine?
The IUPAC name of (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine (CID 146180433) is (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine.
What is the SMILES notation for (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine?
The canonical SMILES for (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine is C=C[C@@H](N)CCC1OC1(C)C.
What is the InChIKey of (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine?
The InChIKey is QVZWFLXOXVCTHR-GVHYBUMESA-N. The full InChI is InChI=1S/C9H17NO/c1-4-7(10)5-6-8-9(2,3)11-8/h4,7-8H,1,5-6,10H2,2-3H3/t7-,8?/m1/s1.
What are the key properties of (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine?
(3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine has a molecular weight of 155.24 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(3,3-dimethyloxiran-2-yl)pent-1-en-3-amine is sourced from PubChem (CID 146180433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).