2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile

C18H20N2O — CID 65336201

IUPAC2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
SMILESCOc1ccc(CNCCCc2ccccc2)cc1C#N
InChIInChI=1S/C18H20N2O/c1-21-18-10-9-16(12-17(18)13-19)14-20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,20H,5,8,11,14H2,1H3
InChIKeyVHORUHMSBBSCCR-UHFFFAOYSA-N
MW280.37 g/mol
LogP3.29
Rot. Bonds7

About 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile

2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile (PubChem CID 65336201) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
PubChem CID65336201
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile
SMILESCOc1ccc(CNCCCc2ccccc2)cc1C#N
InChIInChI=1S/C18H20N2O/c1-21-18-10-9-16(12-17(18)13-19)14-20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,20H,5,8,11,14H2,1H3
InChIKeyVHORUHMSBBSCCR-UHFFFAOYSA-N
XLogP3.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
2-methoxy-5-[(4-methylsulfanylbutylamino)methyl]benzonitrile
CID 113243220
2-methoxy-5-[[3-(2-methoxyethoxy)propylamino]methyl]benzonitrile
CID 65336445
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
5-[[2-(dimethylamino)ethylamino]methyl]-2-methoxybenzonitrile
CID 65336385
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
5-[[[2-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 111466492
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-2-methoxybenzonitrile
CID 107230018

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile (CID 65336201) is 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile is COc1ccc(CNCCCc2ccccc2)cc1C#N.
What is the InChIKey of 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile?
The InChIKey is VHORUHMSBBSCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O/c1-21-18-10-9-16(12-17(18)13-19)14-20-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,20H,5,8,11,14H2,1H3.
What are the key properties of 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile?
2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[(3-phenylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 65336201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).