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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(S)-nicotinium(1+)
CID 6919000
N-(2-benzyl),N-(1-methylpyrrol-2-ylmethyl)amine
CID 2222065
1-[2-(2,5-dimethyl-1H-pyrrol-1-yl)ethyl]piperazine
CID 247631
methyl(4-phenylbutyl)(1H-pyrrol-2-ylmethyl)amine
CID 16110295
methyl(1-phenylethyl)(1H-pyrrol-2-ylmethyl)amine
CID 16110297
2-(2-fluorophenyl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 666453
6-Methylnicotine, (A+-)-
CID 5020711
2,5-Dimethyl-1-phenethyl-1H-pyrrole
CID 2442134
2,5-Dimethyl-1-octadecylpyrrole
CID 459071
Nicotine, 6-methyl-
CID 25768196
2-Methyl-3-amylpyrrole
CID 3082128
1-(1-benzyl-5-phenylpyrrol-3-yl)-N-methylmethanamine
CID 70694340

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).