N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide

C13H14BrN3O — CID 63120519

IUPACN-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC(CNC(=O)c1cc(Br)c[nH]1)c1ccccc1
InChIInChI=1S/C13H14BrN3O/c14-10-6-12(16-7-10)13(18)17-8-11(15)9-4-2-1-3-5-9/h1-7,11,16H,8,15H2,(H,17,18)
InChIKeyKFMGLWNGIPGZNB-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.21
Rot. Bonds4

About N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide

N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 63120519) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID63120519
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC NameN-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC(CNC(=O)c1cc(Br)c[nH]1)c1ccccc1
InChIInChI=1S/C13H14BrN3O/c14-10-6-12(16-7-10)13(18)17-8-11(15)9-4-2-1-3-5-9/h1-7,11,16H,8,15H2,(H,17,18)
InChIKeyKFMGLWNGIPGZNB-UHFFFAOYSA-N
XLogP2.21
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-amino-2-phenylethyl)-1H-pyrazole-5-carboxamide
CID 63120557
N-(2-amino-2-phenylethyl)-2,5-dibromobenzamide
CID 114374319
N-(2-amino-2-phenylethyl)-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103806521
2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 81318040
4-bromo-N-(2-ethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 63524588
(2-amino-2-phenylethyl)carbamic acid
CID 66941802
4-bromo-N-[2-(dimethylamino)-1-phenylethyl]-1H-pyrrole-2-carboxamide
CID 60693531
4-bromo-N-(3,3-dimethyl-1-phenylbutyl)-1H-pyrrole-2-carboxamide
CID 63524049
4-bromo-N-(3-ethyl-2-hydroxypentyl)-1H-pyrrole-2-carboxamide
CID 103658535
N-(2-amino-2-phenylethyl)-3-bromo-4-fluorobenzamide
CID 103806531
N-(2-amino-2-phenylethyl)-4-bromo-1-ethylpyrrole-2-carboxamide;hydrochloride
CID 119527518
N-(2-amino-2-phenylethyl)-5-nitro-1H-pyrrole-2-carboxamide
CID 63120540

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide (CID 63120519) is N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide is NC(CNC(=O)c1cc(Br)c[nH]1)c1ccccc1.
What is the InChIKey of N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is KFMGLWNGIPGZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c14-10-6-12(16-7-10)13(18)17-8-11(15)9-4-2-1-3-5-9/h1-7,11,16H,8,15H2,(H,17,18).
What are the key properties of N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide?
N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.21, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-phenylethyl)-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 63120519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).