1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine

C15H18BrN3O2 — CID 114382309

IUPAC1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1ccn(Cc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18BrN3O2/c1-10(2)15(17)12-5-6-18(9-12)8-11-3-4-13(16)7-14(11)19(20)21/h3-7,9-10,15H,8,17H2,1-2H3
InChIKeyBZEBCBKSYHALJG-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.86
Rot. Bonds5

About 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine (PubChem CID 114382309) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
PubChem CID114382309
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
SMILESCC(C)C(N)c1ccn(Cc2ccc(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H18BrN3O2/c1-10(2)15(17)12-5-6-18(9-12)8-11-3-4-13(16)7-14(11)19(20)21/h3-7,9-10,15H,8,17H2,1-2H3
InChIKeyBZEBCBKSYHALJG-UHFFFAOYSA-N
XLogP3.86
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.86
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

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 114382278
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 114382308
[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-cyclopropylmethanol
CID 114382279
2-methyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-3-yl]propan-1-ol
CID 79097591
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
3,5-dibromo-1-[(4-bromo-2-nitrophenyl)methyl]pyrazole
CID 114692795
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 114382302
2-[[3-(1-amino-2-methylpropyl)pyrrol-1-yl]methyl]benzonitrile
CID 79097872
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine?
The IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine (CID 114382309) is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine.
What is the SMILES notation for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine?
The canonical SMILES for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine is CC(C)C(N)c1ccn(Cc2ccc(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine?
The InChIKey is BZEBCBKSYHALJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-10(2)15(17)12-5-6-18(9-12)8-11-3-4-13(16)7-14(11)19(20)21/h3-7,9-10,15H,8,17H2,1-2H3.
What are the key properties of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine?
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine has a molecular weight of 352.23 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine is sourced from PubChem (CID 114382309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).