2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile

C17H25N3O — CID 106792877

IUPAC2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)c(OC)c1)CC1CCCN1
InChIInChI=1S/C17H25N3O/c1-3-9-20(13-16-5-4-8-19-16)12-14-6-7-15(11-18)17(10-14)21-2/h6-7,10,16,19H,3-5,8-9,12-13H2,1-2H3
InChIKeyXTZKVQLBSAQFJU-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.53
Rot. Bonds7

About 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile

2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile (PubChem CID 106792877) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
PubChem CID106792877
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile
SMILESCCCN(Cc1ccc(C#N)c(OC)c1)CC1CCCN1
InChIInChI=1S/C17H25N3O/c1-3-9-20(13-16-5-4-8-19-16)12-14-6-7-15(11-18)17(10-14)21-2/h6-7,10,16,19H,3-5,8-9,12-13H2,1-2H3
InChIKeyXTZKVQLBSAQFJU-UHFFFAOYSA-N
XLogP2.53
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106636161
N-[(5-fluoro-2-methoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615580
2-methoxy-4-[[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106606311
N-[(3-bromo-4-chlorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603964
N-[(3,4-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)butan-1-amine
CID 106604779
4-[[piperidin-2-ylmethyl(propyl)amino]methyl]benzene-1,2-diol
CID 106623196
N-[[3-(methoxymethyl)phenyl]methyl]-N-(piperidin-2-ylmethyl)propan-1-amine
CID 106623591
N-[[4-(2-methylpropyl)phenyl]methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603955
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106604004
2-methoxy-6-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106603811
4-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]pyridine-2-carbonitrile
CID 106616666
4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile
CID 106788095

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile (CID 106792877) is 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile is CCCN(Cc1ccc(C#N)c(OC)c1)CC1CCCN1.
What is the InChIKey of 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
The InChIKey is XTZKVQLBSAQFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-3-9-20(13-16-5-4-8-19-16)12-14-6-7-15(11-18)17(10-14)21-2/h6-7,10,16,19H,3-5,8-9,12-13H2,1-2H3.
What are the key properties of 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile?
2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[propyl(pyrrolidin-2-ylmethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 106792877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).