5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile

C16H21N3O — CID 119115335

IUPAC5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
SMILESN#CCCCCNCc1cccc(OCCCC#N)c1
InChIInChI=1S/C16H21N3O/c17-9-2-1-4-11-19-14-15-7-6-8-16(13-15)20-12-5-3-10-18/h6-8,13,19H,1-5,11-12,14H2
InChIKeyIPZYTWCLTXERLB-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.15
Rot. Bonds10

About 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile

5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile (PubChem CID 119115335) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile.

Molecular Properties

Compound Name5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
PubChem CID119115335
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
SMILESN#CCCCCNCc1cccc(OCCCC#N)c1
InChIInChI=1S/C16H21N3O/c17-9-2-1-4-11-19-14-15-7-6-8-16(13-15)20-12-5-3-10-18/h6-8,13,19H,1-5,11-12,14H2
InChIKeyIPZYTWCLTXERLB-UHFFFAOYSA-N
XLogP3.15
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
5-[[3-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentanenitrile
CID 119115289
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
CID 119108793
N-[2-[[3-(3-cyanopropoxy)phenyl]methylamino]ethyl]-4-methylbenzamide
CID 119109040
N-[(3-pentoxyphenyl)methyl]hexadecan-1-amine
CID 54847860
4-[3-[[3-(2-methylbenzimidazol-1-yl)propylamino]methyl]phenoxy]butanenitrile
CID 119108804
4-[3-[[(6-methoxy-3-pyridinyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108900
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108974

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile?
The IUPAC name of 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile (CID 119115335) is 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile.
What is the SMILES notation for 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile?
The canonical SMILES for 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile is N#CCCCCNCc1cccc(OCCCC#N)c1.
What is the InChIKey of 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile?
The InChIKey is IPZYTWCLTXERLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c17-9-2-1-4-11-19-14-15-7-6-8-16(13-15)20-12-5-3-10-18/h6-8,13,19H,1-5,11-12,14H2.
What are the key properties of 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile?
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile has a molecular weight of 271.36 g/mol, XLogP of 3.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile is sourced from PubChem (CID 119115335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).