4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline

C13H16N2O — CID 66407677

IUPAC4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESCOc1ccc(NCc2cc[nH]c2)c(C)c1
InChIInChI=1S/C13H16N2O/c1-10-7-12(16-2)3-4-13(10)15-9-11-5-6-14-8-11/h3-8,14-15H,9H2,1-2H3
InChIKeyXHKRLWDBPSZMCI-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.94
Rot. Bonds4

About 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline

4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66407677) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66407677
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESCOc1ccc(NCc2cc[nH]c2)c(C)c1
InChIInChI=1S/C13H16N2O/c1-10-7-12(16-2)3-4-13(10)15-9-11-5-6-14-8-11/h3-8,14-15H,9H2,1-2H3
InChIKeyXHKRLWDBPSZMCI-UHFFFAOYSA-N
XLogP2.94
TPSA37.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 62865764
4-chloro-2-methoxy-5-methyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408910
4-methoxy-2-methyl-N-[(5-methyl-3-pyridinyl)methyl]aniline
CID 102880846
4-ethoxy-N-[(3-methoxyphenyl)methyl]-2-methylaniline
CID 60936145
4-methoxy-2-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]benzenesulfonamide
CID 110789435
2-methyl-4-(1,3,4-oxadiazol-2-yl)-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410267
2,4-dimethoxy-N-(1H-pyrrol-3-ylmethyl)benzenesulfonamide
CID 110782771
N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-4-methoxy-2-methylaniline
CID 62872974
4-[(4-methoxy-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103953018
4-methoxy-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66119597
4-methoxy-N-(3-methoxy-2-methylpropyl)-2-methylaniline
CID 116501292
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 81296433

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66407677) is 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline is COc1ccc(NCc2cc[nH]c2)c(C)c1.
What is the InChIKey of 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is XHKRLWDBPSZMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-7-12(16-2)3-4-13(10)15-9-11-5-6-14-8-11/h3-8,14-15H,9H2,1-2H3.
What are the key properties of 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline?
4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 216.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66407677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).