4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine

C9H17N3 — CID 147561476

IUPAC4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine
SMILESC/N=C/C(=C(C)N)[C@@H]1CCCN1
InChIInChI=1S/C9H17N3/c1-7(10)8(6-11-2)9-4-3-5-12-9/h6,9,12H,3-5,10H2,1-2H3/b8-7?,11-6+/t9-/m0/s1
InChIKeyGIWCVLGZJOWTKV-INMGBIQVSA-N
MW167.26 g/mol
LogP0.67
Rot. Bonds2

About 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine

4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine (PubChem CID 147561476) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine.

Molecular Properties

Compound Name4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine
PubChem CID147561476
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine
SMILESC/N=C/C(=C(C)N)[C@@H]1CCCN1
InChIInChI=1S/C9H17N3/c1-7(10)8(6-11-2)9-4-3-5-12-9/h6,9,12H,3-5,10H2,1-2H3/b8-7?,11-6+/t9-/m0/s1
InChIKeyGIWCVLGZJOWTKV-INMGBIQVSA-N
XLogP0.67
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine?
The IUPAC name of 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine (CID 147561476) is 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine.
What is the SMILES notation for 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine?
The canonical SMILES for 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine is C/N=C/C(=C(C)N)[C@@H]1CCCN1.
What is the InChIKey of 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine?
The InChIKey is GIWCVLGZJOWTKV-INMGBIQVSA-N. The full InChI is InChI=1S/C9H17N3/c1-7(10)8(6-11-2)9-4-3-5-12-9/h6,9,12H,3-5,10H2,1-2H3/b8-7?,11-6+/t9-/m0/s1.
What are the key properties of 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine?
4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine has a molecular weight of 167.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylimino-3-[(2S)-pyrrolidin-2-yl]but-2-en-2-amine is sourced from PubChem (CID 147561476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).