4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile

C18H27N3O — CID 119109007

IUPAC4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
SMILESCCN1CCC(CNCc2cccc(OCCCC#N)c2)C1
InChIInChI=1S/C18H27N3O/c1-2-21-10-8-17(15-21)14-20-13-16-6-5-7-18(12-16)22-11-4-3-9-19/h5-7,12,17,20H,2-4,8,10-11,13-15H2,1H3
InChIKeyPTRXDQDFBVJDDP-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.80
Rot. Bonds9

About 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile

4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile (PubChem CID 119109007) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
PubChem CID119109007
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
SMILESCCN1CCC(CNCc2cccc(OCCCC#N)c2)C1
InChIInChI=1S/C18H27N3O/c1-2-21-10-8-17(15-21)14-20-13-16-6-5-7-18(12-16)22-11-4-3-9-19/h5-7,12,17,20H,2-4,8,10-11,13-15H2,1H3
InChIKeyPTRXDQDFBVJDDP-UHFFFAOYSA-N
XLogP2.80
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.80
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

4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
CID 119123544
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
CID 119108974
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
4-[3-[[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methylamino]methyl]phenoxy]butanenitrile
CID 71929154
4-[[(3-butoxyphenyl)methylamino]methyl]cyclohexan-1-amine
CID 59230604
4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
CID 119108890
N-[(3,4-dimethoxyphenyl)methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855833
4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
CID 97093571
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
CID 119109098

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile (CID 119109007) is 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile is CCN1CCC(CNCc2cccc(OCCCC#N)c2)C1.
What is the InChIKey of 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile?
The InChIKey is PTRXDQDFBVJDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-2-21-10-8-17(15-21)14-20-13-16-6-5-7-18(12-16)22-11-4-3-9-19/h5-7,12,17,20H,2-4,8,10-11,13-15H2,1H3.
What are the key properties of 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile?
4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile has a molecular weight of 301.43 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119109007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).