(1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine

C10H16N2 — CID 130897911

IUPAC(1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1cccn1C
InChIInChI=1S/C10H16N2/c1-8(2)7-9(11)10-5-4-6-12(10)3/h4-6,9H,1,7,11H2,2-3H3/t9-/m0/s1
InChIKeyGWTKMOJVJRTGOD-VIFPVBQESA-N
MW164.25 g/mol
LogP1.99
Rot. Bonds3

About (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine

(1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine (PubChem CID 130897911) has the molecular formula C10H16N2 and a molecular weight of 164.25 g/mol. Its IUPAC name is (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine
PubChem CID130897911
Molecular FormulaC10H16N2
Molecular Weight164.25 g/mol
Exact Mass164.13
IUPAC Name(1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1cccn1C
InChIInChI=1S/C10H16N2/c1-8(2)7-9(11)10-5-4-6-12(10)3/h4-6,9H,1,7,11H2,2-3H3/t9-/m0/s1
InChIKeyGWTKMOJVJRTGOD-VIFPVBQESA-N
XLogP1.99
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine?
The IUPAC name of (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine (CID 130897911) is (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine.
What is the SMILES notation for (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine?
The canonical SMILES for (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine is C=C(C)C[C@H](N)c1cccn1C.
What is the InChIKey of (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine?
The InChIKey is GWTKMOJVJRTGOD-VIFPVBQESA-N. The full InChI is InChI=1S/C10H16N2/c1-8(2)7-9(11)10-5-4-6-12(10)3/h4-6,9H,1,7,11H2,2-3H3/t9-/m0/s1.
What are the key properties of (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine?
(1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine has a molecular weight of 164.25 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-methyl-1-(1-methylpyrrol-2-yl)but-3-en-1-amine is sourced from PubChem (CID 130897911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).