4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline

C15H17BrCl2N2 — CID 107788106

IUPAC4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
SMILESCCn1c(C)cc(CNc2ccc(Br)c(Cl)c2Cl)c1C
InChIInChI=1S/C15H17BrCl2N2/c1-4-20-9(2)7-11(10(20)3)8-19-13-6-5-12(16)14(17)15(13)18/h5-7,19H,4,8H2,1-3H3
InChIKeyNTBWOKIEDVVTQD-UHFFFAOYSA-N
MW376.13 g/mol
LogP5.81
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline

4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline (PubChem CID 107788106) has the molecular formula C15H17BrCl2N2 and a molecular weight of 376.13 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
PubChem CID107788106
Molecular FormulaC15H17BrCl2N2
Molecular Weight376.13 g/mol
Exact Mass374.00
IUPAC Name4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
SMILESCCn1c(C)cc(CNc2ccc(Br)c(Cl)c2Cl)c1C
InChIInChI=1S/C15H17BrCl2N2/c1-4-20-9(2)7-11(10(20)3)8-19-13-6-5-12(16)14(17)15(13)18/h5-7,19H,4,8H2,1-3H3
InChIKeyNTBWOKIEDVVTQD-UHFFFAOYSA-N
XLogP5.81
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.13
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-ethyl-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 81292419
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2,5-dimethylaniline
CID 79604328
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-fluoroaniline
CID 79604988
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107788034
3-bromo-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-fluoroaniline
CID 104776031
4-bromo-2,3-dichloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]aniline
CID 107788039
2-ethoxy-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-methylaniline
CID 79612321
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-4-propan-2-ylaniline
CID 79605539
4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107789023
N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-2-methoxy-5-methylaniline
CID 79604739
4-chloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]-3-methoxyaniline
CID 107621337

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline (CID 107788106) is 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline is CCn1c(C)cc(CNc2ccc(Br)c(Cl)c2Cl)c1C.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline?
The InChIKey is NTBWOKIEDVVTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrCl2N2/c1-4-20-9(2)7-11(10(20)3)8-19-13-6-5-12(16)14(17)15(13)18/h5-7,19H,4,8H2,1-3H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline has a molecular weight of 376.13 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline is sourced from PubChem (CID 107788106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).