2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile

C16H23N3O2 — CID 106787055

IUPAC2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCCN2CCOCC2)ccc1C#N
InChIInChI=1S/C16H23N3O2/c1-20-16-11-14(3-4-15(16)12-17)13-18-5-2-6-19-7-9-21-10-8-19/h3-4,11,18H,2,5-10,13H2,1H3
InChIKeyFAWHZVZHEBBLNP-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.38
Rot. Bonds7

About 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile

2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile (PubChem CID 106787055) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
PubChem CID106787055
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
SMILESCOc1cc(CNCCCN2CCOCC2)ccc1C#N
InChIInChI=1S/C16H23N3O2/c1-20-16-11-14(3-4-15(16)12-17)13-18-5-2-6-19-7-9-21-10-8-19/h3-4,11,18H,2,5-10,13H2,1H3
InChIKeyFAWHZVZHEBBLNP-UHFFFAOYSA-N
XLogP1.38
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-[(2-morpholin-4-ylethylamino)methyl]benzonitrile
CID 106786936
N-[(3-chloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241559
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 3160557
N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 4715809
N-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 2978951
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-morpholin-4-ylpropan-1-amine
CID 4719269
4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile
CID 28672523
3-morpholin-4-yl-N-[[4-[(3-morpholin-4-ylpropylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899046
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
N-[(3,5-dichloro-4-methoxyphenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 29241589
N-[(3,4-difluorophenyl)methyl]-3-morpholin-4-ylpropan-1-amine
CID 28672164

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile (CID 106787055) is 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile is COc1cc(CNCCCN2CCOCC2)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
The InChIKey is FAWHZVZHEBBLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-20-16-11-14(3-4-15(16)12-17)13-18-5-2-6-19-7-9-21-10-8-19/h3-4,11,18H,2,5-10,13H2,1H3.
What are the key properties of 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile?
2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile has a molecular weight of 289.38 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(3-morpholin-4-ylpropylamino)methyl]benzonitrile is sourced from PubChem (CID 106787055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).