2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine

C15H19ClN2O — CID 39379121

IUPAC2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(CCN)c1C
InChIInChI=1S/C15H19ClN2O/c1-10-8-12(6-7-17)11(2)18(10)14-9-13(16)4-5-15(14)19-3/h4-5,8-9H,6-7,17H2,1-3H3
InChIKeyKKTXZPJUDBBPFQ-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.26
Rot. Bonds4

About 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine

2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine (PubChem CID 39379121) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
PubChem CID39379121
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
SMILESCOc1ccc(Cl)cc1-n1c(C)cc(CCN)c1C
InChIInChI=1S/C15H19ClN2O/c1-10-8-12(6-7-17)11(2)18(10)14-9-13(16)4-5-15(14)19-3/h4-5,8-9H,6-7,17H2,1-3H3
InChIKeyKKTXZPJUDBBPFQ-UHFFFAOYSA-N
XLogP3.26
TPSA40.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
CID 39373267
[1-(2,5-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanamine
CID 66523707
(2-amino-2-oxoethyl) 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 2444914
[2-(2-methylpropylamino)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175363
(4-fluorophenyl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175379
N-[(Z)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1-(3,4-dimethoxyphenyl)methanamine
CID 92658375
2-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine
CID 39347093
N-[(E)-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126003693
(5-methoxycarbonylfuran-2-yl)methyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175370
3-(3-bromo-2,5-dimethylpyrrol-1-yl)-4-methoxyaniline
CID 82514607
[2-(4-fluorophenyl)-2-oxoethyl] 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175381
1,3-benzodioxol-5-ylmethyl 1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 7175375

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine?
The IUPAC name of 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine (CID 39379121) is 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine?
The canonical SMILES for 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine is COc1ccc(Cl)cc1-n1c(C)cc(CCN)c1C.
What is the InChIKey of 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine?
The InChIKey is KKTXZPJUDBBPFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-10-8-12(6-7-17)11(2)18(10)14-9-13(16)4-5-15(14)19-3/h4-5,8-9H,6-7,17H2,1-3H3.
What are the key properties of 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine?
2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine has a molecular weight of 278.78 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanamine is sourced from PubChem (CID 39379121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).