N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide

C16H18BrN3O — CID 116650049

IUPACN-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)cn1C1CC1)c1ccc(N)cc1
InChIInChI=1S/C16H18BrN3O/c1-10(11-2-4-13(18)5-3-11)19-16(21)15-8-12(17)9-20(15)14-6-7-14/h2-5,8-10,14H,6-7,18H2,1H3,(H,19,21)
InChIKeyKFBSSHUPUJKQJZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.66
Rot. Bonds4

About N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide

N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide (PubChem CID 116650049) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide
PubChem CID116650049
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC NameN-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide
SMILESCC(NC(=O)c1cc(Br)cn1C1CC1)c1ccc(N)cc1
InChIInChI=1S/C16H18BrN3O/c1-10(11-2-4-13(18)5-3-11)19-16(21)15-8-12(17)9-20(15)14-6-7-14/h2-5,8-10,14H,6-7,18H2,1H3,(H,19,21)
InChIKeyKFBSSHUPUJKQJZ-UHFFFAOYSA-N
XLogP3.66
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-amino-1-oxopropan-2-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 43641687
2-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]propanoic acid
CID 43640386
4-bromo-1-cyclopropyl-N-[1-(2-fluorophenyl)ethyl]pyrrole-2-carboxamide
CID 60933403
3-[(4-bromo-1-cyclopropylpyrrole-2-carbonyl)amino]butanoic acid
CID 43640405
4-amino-N-[1-(3-chlorophenyl)ethyl]-1-cyclopropylpyrrole-2-carboxamide
CID 61117976
4-bromo-N-(1-cyclohexylethyl)-1-cyclopropylpyrrole-2-carboxamide
CID 63524255
4-bromo-1-methyl-N-[1-(4-propan-2-ylphenyl)ethyl]pyrrole-2-carboxamide
CID 60698414
4-bromo-1-cyclopropyl-N-(1-propan-2-ylpiperidin-4-yl)pyrrole-2-carboxamide
CID 60954815
4-bromo-1-cyclopropyl-N-[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]pyrrole-2-carboxamide
CID 103110528
4-amino-1-cyclopropyl-N-[1-(2-methylphenyl)ethyl]pyrrole-2-carboxamide
CID 61118471
4-bromo-1-cyclopropyl-N-(3,5-dimethylphenyl)pyrrole-2-carboxamide
CID 43641085
4-amino-1-cyclopropyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43643307

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide (CID 116650049) is N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide is CC(NC(=O)c1cc(Br)cn1C1CC1)c1ccc(N)cc1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide?
The InChIKey is KFBSSHUPUJKQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c1-10(11-2-4-13(18)5-3-11)19-16(21)15-8-12(17)9-20(15)14-6-7-14/h2-5,8-10,14H,6-7,18H2,1H3,(H,19,21).
What are the key properties of N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide?
N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide has a molecular weight of 348.24 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-4-bromo-1-cyclopropylpyrrole-2-carboxamide is sourced from PubChem (CID 116650049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).