N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine

C12H22N2 — CID 96670635

IUPACN-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine
SMILESCNCCCCc1cc(C)n(C)c1C
InChIInChI=1S/C12H22N2/c1-10-9-12(11(2)14(10)4)7-5-6-8-13-3/h9,13H,5-8H2,1-4H3
InChIKeySGANHYFLXJNLLH-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.18
Rot. Bonds5

About N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine

N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine (PubChem CID 96670635) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine
PubChem CID96670635
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine
SMILESCNCCCCc1cc(C)n(C)c1C
InChIInChI=1S/C12H22N2/c1-10-9-12(11(2)14(10)4)7-5-6-8-13-3/h9,13H,5-8H2,1-4H3
InChIKeySGANHYFLXJNLLH-UHFFFAOYSA-N
XLogP2.18
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 ≤ 52.18
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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Related Compounds

N-methyl-2-(1,2,5-trimethylpyrrol-3-yl)ethanamine
CID 82490467
4-(1,5-dimethylpyrazol-4-yl)-N-methylbutan-1-amine
CID 79583961
N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]cyclopropanamine
CID 82491124
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine
CID 113337043
4-methyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]pentan-1-amine
CID 62473871
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine
CID 50850663
5-(2,5-dichlorothiophen-3-yl)-N-methylpentan-1-amine
CID 65305952
6-(4-bromo-2,5-dimethylphenyl)-N-methylhexan-1-amine
CID 65306316
2,4,6-trimethyl-N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]benzenesulfonamide
CID 110641451
2-(4-methoxyphenyl)-N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]acetamide
CID 110415554
5-bromo-N-[2-(1,2,5-trimethylpyrrol-3-yl)ethyl]thiophene-2-sulfonamide
CID 110415650
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine
CID 114138041

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine?
The IUPAC name of N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine (CID 96670635) is N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine.
What is the SMILES notation for N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine?
The canonical SMILES for N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine is CNCCCCc1cc(C)n(C)c1C.
What is the InChIKey of N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine?
The InChIKey is SGANHYFLXJNLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-10-9-12(11(2)14(10)4)7-5-6-8-13-3/h9,13H,5-8H2,1-4H3.
What are the key properties of N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine?
N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine has a molecular weight of 194.32 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(1,2,5-trimethylpyrrol-3-yl)butan-1-amine is sourced from PubChem (CID 96670635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).