4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile

C18H21N3O2 — CID 119108900

IUPAC4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
SMILESCOc1ccc(CNCc2cccc(OCCCC#N)c2)cn1
InChIInChI=1S/C18H21N3O2/c1-22-18-8-7-16(14-21-18)13-20-12-15-5-4-6-17(11-15)23-10-3-2-9-19/h4-8,11,14,20H,2-3,10,12-13H2,1H3
InChIKeyCCWLXPOZFSPMLO-UHFFFAOYSA-N
MW311.39 g/mol
LogP3.06
Rot. Bonds9

About 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile

4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile (PubChem CID 119108900) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
PubChem CID119108900
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
SMILESCOc1ccc(CNCc2cccc(OCCCC#N)c2)cn1
InChIInChI=1S/C18H21N3O2/c1-22-18-8-7-16(14-21-18)13-20-12-15-5-4-6-17(11-15)23-10-3-2-9-19/h4-8,11,14,20H,2-3,10,12-13H2,1H3
InChIKeyCCWLXPOZFSPMLO-UHFFFAOYSA-N
XLogP3.06
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.06
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

4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
1-[3-(difluoromethyl)phenyl]-N-[(6-methoxy-3-pyridinyl)methyl]methanamine
CID 115526058
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
CID 119108793
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
CID 119109098
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
5-[(6-methoxy-3-pyridinyl)methylamino]-4,4-dimethylpentanenitrile
CID 115651922
4-[[(6-methoxy-3-pyridinyl)methylamino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202639
N-[(2-methoxy-4-pyridinyl)methyl]-1-(3-propoxyphenyl)methanamine
CID 60957658
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile (CID 119108900) is 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile is COc1ccc(CNCc2cccc(OCCCC#N)c2)cn1.
What is the InChIKey of 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile?
The InChIKey is CCWLXPOZFSPMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-22-18-8-7-16(14-21-18)13-20-12-15-5-4-6-17(11-15)23-10-3-2-9-19/h4-8,11,14,20H,2-3,10,12-13H2,1H3.
What are the key properties of 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile?
4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile has a molecular weight of 311.39 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).