N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide

C13H13Cl2N3O — CID 81090669

IUPACN-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(Cl)c(Cl)[nH]2)cc1
InChIInChI=1S/C13H13Cl2N3O/c14-10-5-11(18-12(10)15)13(19)17-7-9-3-1-8(6-16)2-4-9/h1-5,18H,6-7,16H2,(H,17,19)
InChIKeyGLGLUFGFOSWVMR-UHFFFAOYSA-N
MW298.17 g/mol
LogP2.71
Rot. Bonds4

About N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (PubChem CID 81090669) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
PubChem CID81090669
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide
SMILESNCc1ccc(CNC(=O)c2cc(Cl)c(Cl)[nH]2)cc1
InChIInChI=1S/C13H13Cl2N3O/c14-10-5-11(18-12(10)15)13(19)17-7-9-3-1-8(6-16)2-4-9/h1-5,18H,6-7,16H2,(H,17,19)
InChIKeyGLGLUFGFOSWVMR-UHFFFAOYSA-N
XLogP2.71
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4,5-dichloro-N-[(4-fluorophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 31303037
4,5-dichloro-N-[(4-cyanophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 78852900
methyl 5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]-2-methoxybenzoate
CID 78833533
4,5-dichloro-N-(1H-pyrazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 61216613
N-[[4-(aminomethyl)phenyl]methyl]-3-chloro-4-fluorobenzamide
CID 82880028
4,5-dichloro-N-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-1H-pyrrole-2-carboxamide
CID 86983488
4,5-dichloro-N-(2-sulfamoylethyl)-1H-pyrrole-2-carboxamide
CID 61131054
7-chloro-N-[(4-methylphenyl)methyl]-1H-indole-2-carboxamide
CID 108791679
3-[2-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]ethyl]benzoic acid
CID 63794751
N-(2-amino-2-ethylbutyl)-4,5-dichloro-1H-pyrrole-2-carboxamide
CID 81484379
4-(aminomethyl)-N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62537954
4-[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 81063917

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide (CID 81090669) is N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide is NCc1ccc(CNC(=O)c2cc(Cl)c(Cl)[nH]2)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
The InChIKey is GLGLUFGFOSWVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c14-10-5-11(18-12(10)15)13(19)17-7-9-3-1-8(6-16)2-4-9/h1-5,18H,6-7,16H2,(H,17,19).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide has a molecular weight of 298.17 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-4,5-dichloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 81090669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).