4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile

C18H27N3O2 — CID 119108890

IUPAC4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
SMILESCC(CNCc1cccc(OCCCC#N)c1)N1CCOCC1
InChIInChI=1S/C18H27N3O2/c1-16(21-8-11-22-12-9-21)14-20-15-17-5-4-6-18(13-17)23-10-3-2-7-19/h4-6,13,16,20H,2-3,8-12,14-15H2,1H3
InChIKeyHFXMQTYIPWNDSQ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.18
Rot. Bonds9

About 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile

4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile (PubChem CID 119108890) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
PubChem CID119108890
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
SMILESCC(CNCc1cccc(OCCCC#N)c1)N1CCOCC1
InChIInChI=1S/C18H27N3O2/c1-16(21-8-11-22-12-9-21)14-20-15-17-5-4-6-18(13-17)23-10-3-2-7-19/h4-6,13,16,20H,2-3,8-12,14-15H2,1H3
InChIKeyHFXMQTYIPWNDSQ-UHFFFAOYSA-N
XLogP2.18
TPSA57.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile 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

4-[3-[[(2-morpholin-4-yl-2-phenylethyl)amino]methyl]phenoxy]butanenitrile
CID 119108874
2-methyl-N-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]propan-1-amine
CID 39400901
4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
CID 119123544
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
4-[3-[[(4-phenyloxan-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119108953
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
4-[3-[[[4-(4-chlorophenyl)oxan-4-yl]methylamino]methyl]phenoxy]butanenitrile
CID 119109102
4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119109007
4-[3-[[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]methyl]phenoxy]butanenitrile
CID 119108897
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108974
2-methyl-N-[[3-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]propan-1-amine
CID 63055726

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile (CID 119108890) is 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile is CC(CNCc1cccc(OCCCC#N)c1)N1CCOCC1.
What is the InChIKey of 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile?
The InChIKey is HFXMQTYIPWNDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-16(21-8-11-22-12-9-21)14-20-15-17-5-4-6-18(13-17)23-10-3-2-7-19/h4-6,13,16,20H,2-3,8-12,14-15H2,1H3.
What are the key properties of 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile?
4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile has a molecular weight of 317.43 g/mol, XLogP of 2.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).