4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile

C18H27N3O — CID 119123544

IUPAC4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
SMILESCC(CNCc1cccc(OCCCC#N)c1)N(C)C1CC1
InChIInChI=1S/C18H27N3O/c1-15(21(2)17-8-9-17)13-20-14-16-6-5-7-18(12-16)22-11-4-3-10-19/h5-7,12,15,17,20H,3-4,8-9,11,13-14H2,1-2H3
InChIKeyHJIDDYJFZUWPLI-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.94
Rot. Bonds10

About 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile

4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile (PubChem CID 119123544) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
PubChem CID119123544
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile
SMILESCC(CNCc1cccc(OCCCC#N)c1)N(C)C1CC1
InChIInChI=1S/C18H27N3O/c1-15(21(2)17-8-9-17)13-20-14-16-6-5-7-18(12-16)22-11-4-3-10-19/h5-7,12,15,17,20H,3-4,8-9,11,13-14H2,1-2H3
InChIKeyHJIDDYJFZUWPLI-UHFFFAOYSA-N
XLogP2.94
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.94
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

3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenol
CID 103648398
5-[[3-(3-cyanopropoxy)phenyl]methylamino]pentanenitrile
CID 119115335
4-[3-[(2-morpholin-4-ylpropylamino)methyl]phenoxy]butanenitrile
CID 119108890
4-[3-[[(4-methylphenyl)methylamino]methyl]phenoxy]butanenitrile
CID 119108791
4-[3-[[(4-hydroxythian-4-yl)methylamino]methyl]phenoxy]butanenitrile
CID 111436774
4-[3-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenoxy]butanenitrile
CID 119109007
4-[3-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]phenoxy]butanenitrile
CID 119123747
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
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
CID 119108793
4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
CID 119109131
3-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]-N-ethylbenzamide
CID 119109098

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile (CID 119123544) is 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile is CC(CNCc1cccc(OCCCC#N)c1)N(C)C1CC1.
What is the InChIKey of 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile?
The InChIKey is HJIDDYJFZUWPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-15(21(2)17-8-9-17)13-20-14-16-6-5-7-18(12-16)22-11-4-3-10-19/h5-7,12,15,17,20H,3-4,8-9,11,13-14H2,1-2H3.
What are the key properties of 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile?
4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile has a molecular weight of 301.43 g/mol, XLogP of 2.94, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[cyclopropyl(methyl)amino]propylamino]methyl]phenoxy]butanenitrile is sourced from PubChem (CID 119123544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).