N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine

C16H30N2 — CID 114138041

IUPACN-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine
SMILESCCCCC(CCC)NCc1cc(C)n(C)c1C
InChIInChI=1S/C16H30N2/c1-6-8-10-16(9-7-2)17-12-15-11-13(3)18(5)14(15)4/h11,16-17H,6-10,12H2,1-5H3
InChIKeyJQZKLLPWDWVXOX-UHFFFAOYSA-N
MW250.43 g/mol
LogP4.09
Rot. Bonds8

About N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine

N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine (PubChem CID 114138041) 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-4-amine.

Molecular Properties

Compound NameN-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine
PubChem CID114138041
Molecular FormulaC16H30N2
Molecular Weight250.43 g/mol
Exact Mass250.24
IUPAC NameN-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine
SMILESCCCCC(CCC)NCc1cc(C)n(C)c1C
InChIInChI=1S/C16H30N2/c1-6-8-10-16(9-7-2)17-12-15-11-13(3)18(5)14(15)4/h11,16-17H,6-10,12H2,1-5H3
InChIKeyJQZKLLPWDWVXOX-UHFFFAOYSA-N
XLogP4.09
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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

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Frequently Asked Questions

What is the IUPAC name of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine?
The IUPAC name of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine (CID 114138041) is N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine.
What is the SMILES notation for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine?
The canonical SMILES for N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine is CCCCC(CCC)NCc1cc(C)n(C)c1C.
What is the InChIKey of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine?
The InChIKey is JQZKLLPWDWVXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2/c1-6-8-10-16(9-7-2)17-12-15-11-13(3)18(5)14(15)4/h11,16-17H,6-10,12H2,1-5H3.
What are the key properties of N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine?
N-[(1,2,5-trimethylpyrrol-3-yl)methyl]octan-4-amine has a molecular weight of 250.43 g/mol, XLogP of 4.09, 8 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-4-amine is sourced from PubChem (CID 114138041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).