4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile

C19H29N3O — CID 119108974

IUPAC4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
SMILESCC1CCCCN1CCNCc1cccc(OCCCC#N)c1
InChIInChI=1S/C19H29N3O/c1-17-7-2-4-12-22(17)13-11-21-16-18-8-6-9-19(15-18)23-14-5-3-10-20/h6,8-9,15,17,21H,2-5,7,11-14,16H2,1H3
InChIKeyZTZAMFSVUPUSMO-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.33
Rot. Bonds9

About 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile

4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile (PubChem CID 119108974) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
PubChem CID119108974
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile
SMILESCC1CCCCN1CCNCc1cccc(OCCCC#N)c1
InChIInChI=1S/C19H29N3O/c1-17-7-2-4-12-22(17)13-11-21-16-18-8-6-9-19(15-18)23-14-5-3-10-20/h6,8-9,15,17,21H,2-5,7,11-14,16H2,1H3
InChIKeyZTZAMFSVUPUSMO-UHFFFAOYSA-N
XLogP3.33
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.33
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-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
1-[[3-(3-cyanopropoxy)phenyl]methyl]piperidine-2-carboxylic acid
CID 122040326
4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119109007
2-(4-methylpiperidin-1-yl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60957544
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
N-[(3-methoxyphenyl)methyl]-6-[3-(2-methylpiperidin-1-yl)propoxy]naphthalene-2-carboxamide
CID 69074724
4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
CID 119123544
1-[3-[2-(2,4-dimethylpiperidin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 62430706
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
CID 119108890
4-[3-[[(2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-8-yl)methylamino]methyl]phenoxy]butanenitrile
CID 71929154
4-[3-[[[(3S,4R)-1-acetyl-3-methylpiperidin-4-yl]amino]methyl]phenoxy]butanenitrile
CID 97093571

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile (CID 119108974) is 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile is CC1CCCCN1CCNCc1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile?
The InChIKey is ZTZAMFSVUPUSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O/c1-17-7-2-4-12-22(17)13-11-21-16-18-8-6-9-19(15-18)23-14-5-3-10-20/h6,8-9,15,17,21H,2-5,7,11-14,16H2,1H3.
What are the key properties of 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile?
4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile has a molecular weight of 315.46 g/mol, XLogP of 3.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2-methylpiperidin-1-yl)ethylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119108974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).