2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile

C17H21N3O — CID 66404758

IUPAC2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(Cn2ccc(CNC(C)C)c2)cc1C#N
InChIInChI=1S/C17H21N3O/c1-13(2)19-10-15-6-7-20(12-15)11-14-4-5-17(21-3)16(8-14)9-18/h4-8,12-13,19H,10-11H2,1-3H3
InChIKeyBILLPPVQEOIKLG-UHFFFAOYSA-N
MW283.38 g/mol
LogP2.91
Rot. Bonds6

About 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile

2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile (PubChem CID 66404758) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
PubChem CID66404758
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
SMILESCOc1ccc(Cn2ccc(CNC(C)C)c2)cc1C#N
InChIInChI=1S/C17H21N3O/c1-13(2)19-10-15-6-7-20(12-15)11-14-4-5-17(21-3)16(8-14)9-18/h4-8,12-13,19H,10-11H2,1-3H3
InChIKeyBILLPPVQEOIKLG-UHFFFAOYSA-N
XLogP2.91
TPSA49.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile
CID 107883319
5-[(3-acetylpyrrol-1-yl)methyl]-2-methoxybenzonitrile
CID 79107365
2-fluoro-5-[[3-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 107883313
5-[[[(1R)-1-cyclopentylethyl]amino]methyl]-2-methoxybenzonitrile
CID 81396043
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
5-[[1-(furan-2-yl)ethylamino]methyl]-2-methoxybenzonitrile
CID 65335873
2-methoxy-5-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 79032872
5-[[4-(2-aminopropyl)imidazol-1-yl]methyl]-2-methoxybenzonitrile
CID 106721101
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
N-[[1-[(2,4,6-trimethylphenyl)methyl]pyrrol-3-yl]methyl]propan-2-amine
CID 66405757
N-[[1-(thiophen-3-ylmethyl)pyrrol-3-yl]methyl]propan-2-amine
CID 66406782
1-[1-[(3,4-dimethoxyphenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-ol
CID 79109088

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile (CID 66404758) is 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile is COc1ccc(Cn2ccc(CNC(C)C)c2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile?
The InChIKey is BILLPPVQEOIKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-13(2)19-10-15-6-7-20(12-15)11-14-4-5-17(21-3)16(8-14)9-18/h4-8,12-13,19H,10-11H2,1-3H3.
What are the key properties of 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile?
2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile has a molecular weight of 283.38 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[3-[(propan-2-ylamino)methyl]pyrrol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 66404758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).