4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

C14H16BrN3O2 — CID 79767597

IUPAC4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16BrN3O2/c1-2-7-17-8-3-4-12(17)10-16-11-5-6-13(15)14(9-11)18(19)20/h3-6,8-9,16H,2,7,10H2,1H3
InChIKeyBHHBBIHOWDHLMK-UHFFFAOYSA-N
MW338.21 g/mol
LogP4.18
Rot. Bonds6

About 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 79767597) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID79767597
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16BrN3O2/c1-2-7-17-8-3-4-12(17)10-16-11-5-6-13(15)14(9-11)18(19)20/h3-6,8-9,16H,2,7,10H2,1H3
InChIKeyBHHBBIHOWDHLMK-UHFFFAOYSA-N
XLogP4.18
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 54.18
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

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-[(1-propylpyrrol-2-yl)methyl]aniline
CID 104814923
2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 103145004
4-bromo-N-[(4-ethylphenyl)methyl]-3-nitroaniline
CID 79768069
4-bromo-N-[(4-chlorophenyl)methyl]-3-nitroaniline
CID 79767302
2-bromo-5-chloro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 81263969
N-methyl-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66412863
methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66411900
2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66411132
4-bromo-N-[(1-ethylpyrrol-2-yl)methyl]-3-fluoroaniline
CID 66445212
4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411382

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 79767597) is 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is CCCn1cccc1CNc1ccc(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is BHHBBIHOWDHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-2-7-17-8-3-4-12(17)10-16-11-5-6-13(15)14(9-11)18(19)20/h3-6,8-9,16H,2,7,10H2,1H3.
What are the key properties of 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 338.21 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 79767597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).