N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine

C15H28N2 — CID 79605085

IUPACN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine
SMILESCCC(NCc1cc(C)n(CC)c1C)C(C)C
InChIInChI=1S/C15H28N2/c1-7-15(11(3)4)16-10-14-9-12(5)17(8-2)13(14)6/h9,11,15-16H,7-8,10H2,1-6H3
InChIKeyLLKSANIKMRJWHX-UHFFFAOYSA-N
MW236.40 g/mol
LogP3.65
Rot. Bonds6

About N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine

N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine (PubChem CID 79605085) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine.

Molecular Properties

Compound NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine
PubChem CID79605085
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC NameN-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine
SMILESCCC(NCc1cc(C)n(CC)c1C)C(C)C
InChIInChI=1S/C15H28N2/c1-7-15(11(3)4)16-10-14-9-12(5)17(8-2)13(14)6/h9,11,15-16H,7-8,10H2,1-6H3
InChIKeyLLKSANIKMRJWHX-UHFFFAOYSA-N
XLogP3.65
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine?
The IUPAC name of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine (CID 79605085) is N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine.
What is the SMILES notation for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine?
The canonical SMILES for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine is CCC(NCc1cc(C)n(CC)c1C)C(C)C.
What is the InChIKey of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine?
The InChIKey is LLKSANIKMRJWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2/c1-7-15(11(3)4)16-10-14-9-12(5)17(8-2)13(14)6/h9,11,15-16H,7-8,10H2,1-6H3.
What are the key properties of N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine?
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine has a molecular weight of 236.40 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methylpentan-3-amine is sourced from PubChem (CID 79605085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).