4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline

C16H21ClN2O — CID 107621337

IUPAC4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline
SMILESCCn1c(C)cc(CNc2ccc(Cl)c(OC)c2)c1C
InChIInChI=1S/C16H21ClN2O/c1-5-19-11(2)8-13(12(19)3)10-18-14-6-7-15(17)16(9-14)20-4/h6-9,18H,5,10H2,1-4H3
InChIKeyQBFRGFYHCHDBNW-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.40
Rot. Bonds5

About 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline

4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline (PubChem CID 107621337) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline
PubChem CID107621337
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline
SMILESCCn1c(C)cc(CNc2ccc(Cl)c(OC)c2)c1C
InChIInChI=1S/C16H21ClN2O/c1-5-19-11(2)8-13(12(19)3)10-18-14-6-7-15(17)16(9-14)20-4/h6-9,18H,5,10H2,1-4H3
InChIKeyQBFRGFYHCHDBNW-UHFFFAOYSA-N
XLogP4.40
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107621318
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-propan-2-ylaniline
CID 79605539
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methoxy-5-methylaniline
CID 79604739
3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
CID 104776031
4-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788614
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-(trifluoromethyl)aniline
CID 79611429
4-[(dimethylamino)methyl]-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 79612301
4-chloro-2-[(4-chloro-3-methoxyanilino)methyl]-6-methoxyphenol
CID 107272138
2-[(4-chloro-3-methoxyanilino)methyl]-4-methoxyphenol
CID 107272130
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-propan-2-ylaniline
CID 79605545
5-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 79604848
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline?
The IUPAC name of 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline (CID 107621337) is 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline is CCn1c(C)cc(CNc2ccc(Cl)c(OC)c2)c1C.
What is the InChIKey of 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline?
The InChIKey is QBFRGFYHCHDBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-5-19-11(2)8-13(12(19)3)10-18-14-6-7-15(17)16(9-14)20-4/h6-9,18H,5,10H2,1-4H3.
What are the key properties of 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline?
4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline has a molecular weight of 292.81 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline is sourced from PubChem (CID 107621337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).