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

C16H30N2 — CID 113337043

IUPACN-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(C)n(C)c1C
InChIInChI=1S/C16H30N2/c1-5-6-7-8-9-10-11-17-13-16-12-14(2)18(4)15(16)3/h12,17H,5-11,13H2,1-4H3
InChIKeyXWMCQOZOVNTFIZ-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.09
Rot. Bonds9

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

N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine (PubChem CID 113337043) has the molecular formula C16H30N2 and a molecular weight of 250.43 g/mol. Its IUPAC name is N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine.

Molecular Properties

Compound NameN-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine
PubChem CID113337043
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC NameN-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(C)n(C)c1C
InChIInChI=1S/C16H30N2/c1-5-6-7-8-9-10-11-17-13-16-12-14(2)18(4)15(16)3/h12,17H,5-11,13H2,1-4H3
InChIKeyXWMCQOZOVNTFIZ-UHFFFAOYSA-N
XLogP4.09
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 54.09
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-[(1,2,5-trimethylpyrrol-3-yl)methyl]butan-1-amine
CID 50850663
4-methyl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]pentan-1-amine
CID 62473871
2-pyrazol-1-yl-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62473154
N-[(2,4,5-trimethylphenyl)methyl]hexan-1-amine
CID 43220475
2-(azepan-1-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62475138
2-(4-methylpiperazin-1-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 62474770
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine
CID 114138041
N-[(1,3-dimethylpyrazol-4-yl)methyl]decan-1-amine
CID 83089811
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methyl]butan-1-amine
CID 50850582
N-[[2-[(heptylamino)methyl]phenyl]methyl]heptan-1-amine
CID 14801566
2-(1-methylpiperidin-4-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]ethanamine
CID 114515132
2-methyl-1-[(1,2,5-trimethylpyrrol-3-yl)methylamino]butan-2-ol
CID 65108522

Frequently Asked Questions

What is the IUPAC name of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine?
The IUPAC name of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine (CID 113337043) is N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine.
What is the SMILES notation for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine?
The canonical SMILES for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine is CCCCCCCCNCc1cc(C)n(C)c1C.
What is the InChIKey of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine?
The InChIKey is XWMCQOZOVNTFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-5-6-7-8-9-10-11-17-13-16-12-14(2)18(4)15(16)3/h12,17H,5-11,13H2,1-4H3.
What are the key properties of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine?
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-1-amine has a molecular weight of 250.43 g/mol, XLogP of 4.09, 9 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]octan-1-amine is sourced from PubChem (CID 113337043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).