4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile

C21H24N2O2 — CID 112840952

IUPAC4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile
SMILESCOc1ccc(C(NCCCOc2ccc(C#N)cc2)C2CC2)cc1
InChIInChI=1S/C21H24N2O2/c1-24-19-11-7-18(8-12-19)21(17-5-6-17)23-13-2-14-25-20-9-3-16(15-22)4-10-20/h3-4,7-12,17,21,23H,2,5-6,13-14H2,1H3
InChIKeyUNBOOHUCIJYYCS-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.08
Rot. Bonds9

About 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile

4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile (PubChem CID 112840952) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile
PubChem CID112840952
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile
SMILESCOc1ccc(C(NCCCOc2ccc(C#N)cc2)C2CC2)cc1
InChIInChI=1S/C21H24N2O2/c1-24-19-11-7-18(8-12-19)21(17-5-6-17)23-13-2-14-25-20-9-3-16(15-22)4-10-20/h3-4,7-12,17,21,23H,2,5-6,13-14H2,1H3
InChIKeyUNBOOHUCIJYYCS-UHFFFAOYSA-N
XLogP4.08
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-[cyclopropyl-(4-methoxyphenyl)methyl]butane-1,4-diamine
CID 60894909
5-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]pentan-1-ol
CID 103714492
3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]-2-methylpropanenitrile
CID 60713387
N-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]ethanamine
CID 93040874
1-[cyclopropyl-(4-methoxyphenyl)methyl]-3-(2-phenoxyethyl)urea
CID 17435926
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 43768001
N-[(4-methoxyphenyl)-(4-propan-2-ylcyclohexyl)methyl]ethanamine
CID 65423233
N-[cyclopropyl-(4-ethoxyphenyl)methyl]propan-1-amine
CID 43495185
N-[cyclopropyl-(4-methoxyphenyl)methyl]hydroxylamine
CID 82684518
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80684230
N-[cyclopropyl-(4-methylphenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 43771369
3-butoxy-N-[cyclopropyl(phenyl)methyl]propan-1-amine
CID 115898221

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile?
The IUPAC name of 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile (CID 112840952) is 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile.
What is the SMILES notation for 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile?
The canonical SMILES for 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile is COc1ccc(C(NCCCOc2ccc(C#N)cc2)C2CC2)cc1.
What is the InChIKey of 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile?
The InChIKey is UNBOOHUCIJYYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-24-19-11-7-18(8-12-19)21(17-5-6-17)23-13-2-14-25-20-9-3-16(15-22)4-10-20/h3-4,7-12,17,21,23H,2,5-6,13-14H2,1H3.
What are the key properties of 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile?
4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile has a molecular weight of 336.44 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[cyclopropyl-(4-methoxyphenyl)methyl]amino]propoxy]benzonitrile is sourced from PubChem (CID 112840952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).