N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide

C14H16BrN3O — CID 81090225

IUPACN-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C14H16BrN3O/c1-18-9-12(15)6-13(18)14(19)17-8-11-4-2-10(7-16)3-5-11/h2-6,9H,7-8,16H2,1H3,(H,17,19)
InChIKeyLYJUSMOFCOANFZ-UHFFFAOYSA-N
MW322.21 g/mol
LogP2.18
Rot. Bonds4

About N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide (PubChem CID 81090225) has the molecular formula C14H16BrN3O and a molecular weight of 322.21 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide
PubChem CID81090225
Molecular FormulaC14H16BrN3O
Molecular Weight322.21 g/mol
Exact Mass321.05
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Br)cc1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C14H16BrN3O/c1-18-9-12(15)6-13(18)14(19)17-8-11-4-2-10(7-16)3-5-11/h2-6,9H,7-8,16H2,1H3,(H,17,19)
InChIKeyLYJUSMOFCOANFZ-UHFFFAOYSA-N
XLogP2.18
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.21
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide
CID 81093916
4-bromo-1-methyl-N-[(3-sulfamoylphenyl)methyl]pyrrole-2-carboxamide
CID 60954543
N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide
CID 116650037
4-bromo-1-methyl-N-(pyridin-2-ylmethyl)pyrrole-2-carboxamide
CID 43411105
4-bromo-N-[(5-ethylthiophen-2-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 113231385
4-bromo-N-(2-hydroxy-2-methylpropyl)-1-methylpyrrole-2-carboxamide
CID 65111825
4-bromo-N-[(3-ethyl-1H-pyrazol-5-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 71994745
N-(1-amino-2-methylpropan-2-yl)-4-bromo-1-methylpyrrole-2-carboxamide
CID 63193827
4-amino-1-methyl-N-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 43643164
4-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063480
4-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylpyrrole-2-carboxamide
CID 86911932
4-bromo-1-methyl-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 114693723

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide (CID 81090225) is N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide is Cn1cc(Br)cc1C(=O)NCc1ccc(CN)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide?
The InChIKey is LYJUSMOFCOANFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O/c1-18-9-12(15)6-13(18)14(19)17-8-11-4-2-10(7-16)3-5-11/h2-6,9H,7-8,16H2,1H3,(H,17,19).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide has a molecular weight of 322.21 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 81090225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).