N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine

C12H22N2 — CID 50850663

IUPACN-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine
SMILESCCCCNCc1cc(C)n(C)c1C
InChIInChI=1S/C12H22N2/c1-5-6-7-13-9-12-8-10(2)14(4)11(12)3/h8,13H,5-7,9H2,1-4H3
InChIKeyKTMJDYCXZVFWOA-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.53
Rot. Bonds5

About N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine

N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine (PubChem CID 50850663) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine
PubChem CID50850663
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine
SMILESCCCCNCc1cc(C)n(C)c1C
InChIInChI=1S/C12H22N2/c1-5-6-7-13-9-12-8-10(2)14(4)11(12)3/h8,13H,5-7,9H2,1-4H3
InChIKeyKTMJDYCXZVFWOA-UHFFFAOYSA-N
XLogP2.53
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine?
The IUPAC name of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine (CID 50850663) is N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine.
What is the SMILES notation for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine?
The canonical SMILES for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine is CCCCNCc1cc(C)n(C)c1C.
What is the InChIKey of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine?
The InChIKey is KTMJDYCXZVFWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-5-6-7-13-9-12-8-10(2)14(4)11(12)3/h8,13H,5-7,9H2,1-4H3.
What are the key properties of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine?
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine has a molecular weight of 194.32 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 50850663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).