5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine

C20H41N3 — CID 142051060

IUPAC5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine
SMILESC=C(C)N(C)CCCC.C=C(C)NCCCC.CC1=NCCC1
InChIInChI=1S/C8H17N.C7H15N.C5H9N/c1-5-6-7-9(4)8(2)3;1-4-5-6-8-7(2)3;1-5-3-2-4-6-5/h2,5-7H2,1,3-4H3;8H,2,4-6H2,1,3H3;2-4H2,1H3
InChIKeyLMQTVKNNQKJKLT-UHFFFAOYSA-N
MW323.57 g/mol
LogP5.40
Rot. Bonds8

About 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine

5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine (PubChem CID 142051060) has the molecular formula C20H41N3 and a molecular weight of 323.57 g/mol. Its IUPAC name is 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine.

Molecular Properties

Compound Name5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine
PubChem CID142051060
Molecular FormulaC20H41N3
Molecular Weight323.57 g/mol
Exact Mass323.33
IUPAC Name5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine
SMILESC=C(C)N(C)CCCC.C=C(C)NCCCC.CC1=NCCC1
InChIInChI=1S/C8H17N.C7H15N.C5H9N/c1-5-6-7-9(4)8(2)3;1-4-5-6-8-7(2)3;1-5-3-2-4-6-5/h2,5-7H2,1,3-4H3;8H,2,4-6H2,1,3H3;2-4H2,1H3
InChIKeyLMQTVKNNQKJKLT-UHFFFAOYSA-N
XLogP5.40
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine
CID 142050772
N-methylmethanamine;6-methyl-2,3,4,5-tetrahydropyridine;N-prop-1-en-2-ylpropan-1-amine
CID 142051156
4-methylimino-N-prop-1-en-2-ylpentan-1-amine
CID 145519628

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine?
The IUPAC name of 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine (CID 142051060) is 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine.
What is the SMILES notation for 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine?
The canonical SMILES for 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine is C=C(C)N(C)CCCC.C=C(C)NCCCC.CC1=NCCC1.
What is the InChIKey of 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine?
The InChIKey is LMQTVKNNQKJKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N.C7H15N.C5H9N/c1-5-6-7-9(4)8(2)3;1-4-5-6-8-7(2)3;1-5-3-2-4-6-5/h2,5-7H2,1,3-4H3;8H,2,4-6H2,1,3H3;2-4H2,1H3.
What are the key properties of 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine?
5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine has a molecular weight of 323.57 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3,4-dihydro-2H-pyrrole;N-methyl-N-prop-1-en-2-ylbutan-1-amine;N-prop-1-en-2-ylbutan-1-amine is sourced from PubChem (CID 142051060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).