1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine

C15H18BrN3O2 — CID 114382302

IUPAC1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
SMILESCCNC(C)c1cccn1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18BrN3O2/c1-3-17-11(2)14-5-4-8-18(14)10-12-6-7-13(16)9-15(12)19(20)21/h4-9,11,17H,3,10H2,1-2H3
InChIKeySEHCWKHNASFKHE-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.88
Rot. Bonds6

About 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine

1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine (PubChem CID 114382302) 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-2-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
PubChem CID114382302
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Name1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
SMILESCCNC(C)c1cccn1Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H18BrN3O2/c1-3-17-11(2)14-5-4-8-18(14)10-12-6-7-13(16)9-15(12)19(20)21/h4-9,11,17H,3,10H2,1-2H3
InChIKeySEHCWKHNASFKHE-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
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

N-ethyl-1-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101759
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 79108509
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrazol-4-yl]-N-ethylethanamine
CID 114382579
N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79102455
N-[[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 114382292
N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 114380935
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-phenylethanamine
CID 104916334
(1R)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-bromophenyl)ethanamine
CID 104916357
(1S)-N-[(4-bromo-2-nitrophenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 104916353
4-[[2-[1-(ethylamino)ethyl]pyrrol-1-yl]methyl]-3-methylbenzonitrile
CID 114485043
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-amine
CID 114382309

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine?
The IUPAC name of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine (CID 114382302) is 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine?
The canonical SMILES for 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine is CCNC(C)c1cccn1Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine?
The InChIKey is SEHCWKHNASFKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-3-17-11(2)14-5-4-8-18(14)10-12-6-7-13(16)9-15(12)19(20)21/h4-9,11,17H,3,10H2,1-2H3.
What are the key properties of 1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine?
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine has a molecular weight of 352.23 g/mol, XLogP of 3.88, 6 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-2-yl]-N-ethylethanamine is sourced from PubChem (CID 114382302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).