2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

C15H18BrN3O2 — CID 104814923

IUPAC2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C15H18BrN3O2/c1-3-6-18-7-4-5-12(18)10-17-14-9-15(19(20)21)11(2)8-13(14)16/h4-5,7-9,17H,3,6,10H2,1-2H3
InChIKeyUCKILPCTBNAWEH-UHFFFAOYSA-N
MW352.23 g/mol
LogP4.49
Rot. Bonds6

About 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 104814923) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID104814923
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1cc([N+](=O)[O-])c(C)cc1Br
InChIInChI=1S/C15H18BrN3O2/c1-3-6-18-7-4-5-12(18)10-17-14-9-15(19(20)21)11(2)8-13(14)16/h4-5,7-9,17H,3,6,10H2,1-2H3
InChIKeyUCKILPCTBNAWEH-UHFFFAOYSA-N
XLogP4.49
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 103145004
4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 79767597
4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413517
4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66412126
2-bromo-4-methyl-5-nitro-N-(pyridin-2-ylmethyl)aniline
CID 104815004
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
4,5-dimethyl-N-[(1-methylpyrrol-2-yl)methyl]-2-nitroaniline
CID 62132426
2-bromo-N-[(5-chlorothiophen-2-yl)methyl]-4-methyl-5-nitroaniline
CID 104815107
2-bromo-N-[(2,4-difluorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104815049
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
N-(2-bromo-4-methyl-5-nitrophenyl)-2-(propylamino)acetamide
CID 104815211
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]-1-methylpyrrole-2-carbonitrile
CID 103203572

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 104814923) is 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is CCCn1cccc1CNc1cc([N+](=O)[O-])c(C)cc1Br.
What is the InChIKey of 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is UCKILPCTBNAWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-3-6-18-7-4-5-12(18)10-17-14-9-15(19(20)21)11(2)8-13(14)16/h4-5,7-9,17H,3,6,10H2,1-2H3.
What are the key properties of 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 352.23 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 104814923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).