N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline

C19H20N2O — CID 171341581

IUPACN-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cccn2Cc2ccccc2)cc1
InChIInChI=1S/C19H20N2O/c1-22-19-11-9-17(10-12-19)20-14-18-8-5-13-21(18)15-16-6-3-2-4-7-16/h2-13,20H,14-15H2,1H3
InChIKeyMOQABILDBBHIQH-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.16
Rot. Bonds6

About N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline

N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline (PubChem CID 171341581) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline
PubChem CID171341581
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC NameN-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline
SMILESCOc1ccc(NCc2cccn2Cc2ccccc2)cc1
InChIInChI=1S/C19H20N2O/c1-22-19-11-9-17(10-12-19)20-14-18-8-5-13-21(18)15-16-6-3-2-4-7-16/h2-13,20H,14-15H2,1H3
InChIKeyMOQABILDBBHIQH-UHFFFAOYSA-N
XLogP4.16
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N'-[2-(4-methoxyanilino)acetyl]pyrrole-2-carbohydrazide
CID 55555139
1-[(1-benzylpyrrol-2-yl)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 20951008
N-(1-benzyl-2-oxo-3-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 71921771
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963896
N-[(1-ethylpyrrol-2-yl)methyl]naphthalen-2-amine
CID 66411324
1,2-dibenzylpyrrole
CID 15912413
4-methoxy-N-[2-(1-methylpyrrol-2-yl)ethyl]aniline
CID 172562099
N-[(4-methoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799583
N-[[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]methyl]-4-methoxybenzenesulfonamide
CID 20963866
N-[(1-ethylpyrrol-2-yl)methyl]-4-fluoroaniline
CID 66410705
2-[4-[(1-ethylpyrrol-2-yl)methylamino]phenoxy]acetonitrile
CID 66410714
N-[(1-ethylpyrrol-2-yl)methyl]-4-iodoaniline
CID 66413470

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline (CID 171341581) is N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline is COc1ccc(NCc2cccn2Cc2ccccc2)cc1.
What is the InChIKey of N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline?
The InChIKey is MOQABILDBBHIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-22-19-11-9-17(10-12-19)20-14-18-8-5-13-21(18)15-16-6-3-2-4-7-16/h2-13,20H,14-15H2,1H3.
What are the key properties of N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline?
N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline has a molecular weight of 292.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrrol-2-yl)methyl]-4-methoxyaniline is sourced from PubChem (CID 171341581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).