N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide

C15H18BrN3O — CID 116650037

IUPACN-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C15H18BrN3O/c1-2-7-19-10-12(16)8-14(19)15(20)18-9-11-3-5-13(17)6-4-11/h3-6,8,10H,2,7,9,17H2,1H3,(H,18,20)
InChIKeyKSFPPYQJRDNMFL-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.17
Rot. Bonds5

About N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide

N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide (PubChem CID 116650037) has the molecular formula C15H18BrN3O and a molecular weight of 336.23 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide
PubChem CID116650037
Molecular FormulaC15H18BrN3O
Molecular Weight336.23 g/mol
Exact Mass335.06
IUPAC NameN-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCc1ccc(N)cc1
InChIInChI=1S/C15H18BrN3O/c1-2-7-19-10-12(16)8-14(19)15(20)18-9-11-3-5-13(17)6-4-11/h3-6,8,10H,2,7,9,17H2,1H3,(H,18,20)
InChIKeyKSFPPYQJRDNMFL-UHFFFAOYSA-N
XLogP3.17
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide
CID 81093916
4-bromo-N-[(2-ethylphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 64694880
4-amino-N-[(4-bromophenyl)methyl]-1-ethylpyrrole-2-carboxamide
CID 60779952
4-bromo-N-[(1-methylpyrrol-2-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 114186333
4-bromo-N-[2-(4-hydroxyphenyl)ethyl]-1-propylpyrrole-2-carboxamide
CID 61018298
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 43639565
4-bromo-N-[(2,5-difluorophenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 63793142
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide
CID 81090225
4-amino-N-[(3-fluorophenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 43643225
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide (CID 116650037) is N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)NCc1ccc(N)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide?
The InChIKey is KSFPPYQJRDNMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O/c1-2-7-19-10-12(16)8-14(19)15(20)18-9-11-3-5-13(17)6-4-11/h3-6,8,10H,2,7,9,17H2,1H3,(H,18,20).
What are the key properties of N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide?
N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide has a molecular weight of 336.23 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 116650037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).