(2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile

C15H16ClN3O — CID 99783444

IUPAC(2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile
SMILESN#CCC[C@H](C#N)CN1CC(Oc2ccccc2Cl)C1
InChIInChI=1S/C15H16ClN3O/c16-14-5-1-2-6-15(14)20-13-10-19(11-13)9-12(8-18)4-3-7-17/h1-2,5-6,12-13H,3-4,9-11H2/t12-/m1/s1
InChIKeyNSWXRIPDAPTMNR-GFCCVEGCSA-N
MW289.77 g/mol
LogP2.85
Rot. Bonds6

About (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile

(2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile (PubChem CID 99783444) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile
PubChem CID99783444
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name(2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile
SMILESN#CCC[C@H](C#N)CN1CC(Oc2ccccc2Cl)C1
InChIInChI=1S/C15H16ClN3O/c16-14-5-1-2-6-15(14)20-13-10-19(11-13)9-12(8-18)4-3-7-17/h1-2,5-6,12-13H,3-4,9-11H2/t12-/m1/s1
InChIKeyNSWXRIPDAPTMNR-GFCCVEGCSA-N
XLogP2.85
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[(2S)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-yl]methyl]pentanedinitrile
CID 95173039
(2R)-2-[[5-[(2-chlorophenoxy)methyl]-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanylmethyl]pentanedinitrile
CID 26486963
(2S)-2-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]pentanedinitrile
CID 32526421
3-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]piperidine
CID 56898536
1-[3-(2-chlorophenoxy)pyrrolidin-1-yl]hex-5-en-2-ol
CID 166232983
2-[[2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]methyl]pentanedinitrile
CID 122137356
(4S)-4-[3-(2-chlorophenoxy)azetidine-1-carbonyl]-1-(2-methylpropyl)pyrrolidin-2-one
CID 96581204
3-(2-chlorophenoxy)azetidine;hydrochloride
CID 66591566
3-(2-chlorophenoxy)cyclobutan-1-amine
CID 66356902
3-(2-chlorophenoxy)-N-ethylcyclobutan-1-amine
CID 66357505
3-(2-chlorophenoxy)-1-(piperidin-4-ylmethyl)piperidine
CID 120852346
2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile
CID 42923888

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile (CID 99783444) is (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile is N#CCC[C@H](C#N)CN1CC(Oc2ccccc2Cl)C1.
What is the InChIKey of (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile?
The InChIKey is NSWXRIPDAPTMNR-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-14-5-1-2-6-15(14)20-13-10-19(11-13)9-12(8-18)4-3-7-17/h1-2,5-6,12-13H,3-4,9-11H2/t12-/m1/s1.
What are the key properties of (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile?
(2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile has a molecular weight of 289.77 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(2-chlorophenoxy)azetidin-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 99783444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).