4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline

C16H22N2O — CID 66411382

IUPAC4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(OC)c(C)c1
InChIInChI=1S/C16H22N2O/c1-4-9-18-10-5-6-15(18)12-17-14-7-8-16(19-3)13(2)11-14/h5-8,10-11,17H,4,9,12H2,1-3H3
InChIKeyOKTONJWYVXBJKQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.83
Rot. Bonds6

About 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline

4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 66411382) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID66411382
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(OC)c(C)c1
InChIInChI=1S/C16H22N2O/c1-4-9-18-10-5-6-15(18)12-17-14-7-8-16(19-3)13(2)11-14/h5-8,10-11,17H,4,9,12H2,1-3H3
InChIKeyOKTONJWYVXBJKQ-UHFFFAOYSA-N
XLogP3.83
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.83
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

4-ethoxy-3-methoxy-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66410561
2-methoxy-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411864
3-(methoxymethyl)-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411319
6-bromo-5-methyl-N-[(1-propylpyrrol-2-yl)methyl]pyridin-3-amine
CID 114050216
methyl 3-[(1-propylpyrrol-2-yl)methylamino]benzoate
CID 66411900
4-methoxy-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66412138
3-ethynyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66410687
2-chloro-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
CID 66411132
4-pentyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413662
4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413517
4-methoxy-3-methyl-N-(thiophen-2-ylmethyl)aniline
CID 61059321
4-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 66411382) is 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline is CCCn1cccc1CNc1ccc(OC)c(C)c1.
What is the InChIKey of 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is OKTONJWYVXBJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-4-9-18-10-5-6-15(18)12-17-14-7-8-16(19-3)13(2)11-14/h5-8,10-11,17H,4,9,12H2,1-3H3.
What are the key properties of 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline?
4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 258.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 66411382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).