3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole

C9H17N — CID 155014250

IUPAC3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole
SMILESCC1=C(C)CN(C(C)C)C1
InChIInChI=1S/C9H17N/c1-7(2)10-5-8(3)9(4)6-10/h7H,5-6H2,1-4H3
InChIKeyPTTRLMAUBCKMDL-UHFFFAOYSA-N
MW139.24 g/mol
LogP2.05
Rot. Bonds1

About 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole

3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole (PubChem CID 155014250) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole.

Molecular Properties

Compound Name3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole
PubChem CID155014250
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole
SMILESCC1=C(C)CN(C(C)C)C1
InChIInChI=1S/C9H17N/c1-7(2)10-5-8(3)9(4)6-10/h7H,5-6H2,1-4H3
InChIKeyPTTRLMAUBCKMDL-UHFFFAOYSA-N
XLogP2.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
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 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole?
The IUPAC name of 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole (CID 155014250) is 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole.
What is the SMILES notation for 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole?
The canonical SMILES for 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole is CC1=C(C)CN(C(C)C)C1.
What is the InChIKey of 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole?
The InChIKey is PTTRLMAUBCKMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N/c1-7(2)10-5-8(3)9(4)6-10/h7H,5-6H2,1-4H3.
What are the key properties of 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole?
3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole has a molecular weight of 139.24 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1-propan-2-yl-2,5-dihydropyrrole is sourced from PubChem (CID 155014250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).