2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile

C12H15ClN2O — CID 62073205

IUPAC2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile
SMILESCCNC(C)c1cc(Cl)ccc1OCC#N
InChIInChI=1S/C12H15ClN2O/c1-3-15-9(2)11-8-10(13)4-5-12(11)16-7-6-14/h4-5,8-9,15H,3,7H2,1-2H3
InChIKeyFXYIMVHKCSIZSB-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.91
Rot. Bonds5

About 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile

2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile (PubChem CID 62073205) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile
PubChem CID62073205
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile
SMILESCCNC(C)c1cc(Cl)ccc1OCC#N
InChIInChI=1S/C12H15ClN2O/c1-3-15-9(2)11-8-10(13)4-5-12(11)16-7-6-14/h4-5,8-9,15H,3,7H2,1-2H3
InChIKeyFXYIMVHKCSIZSB-UHFFFAOYSA-N
XLogP2.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[1-(ethylamino)ethyl]-4-methylphenoxy]acetonitrile
CID 60887297
1-[5-chloro-2-(2-ethoxyethoxy)phenyl]-N-ethylethanamine
CID 62074237
1-(5-chloro-2-hexoxyphenyl)-N-ethylethanamine
CID 55194219
3-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]propan-1-ol
CID 62073207
1-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]butan-2-ol
CID 62074920
1-[5-chloro-2-(cyclopentylmethoxy)phenyl]-N-ethylethanamine
CID 63499775
1-[5-chloro-2-(thiophen-3-ylmethoxy)phenyl]-N-ethylethanamine
CID 55031304
1-[5-chloro-2-(1,3-thiazol-4-ylmethoxy)phenyl]-N-ethylethanamine
CID 62074239
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 62072700
2-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]acetonitrile
CID 60889997
2-[2-(2-aminopropyl)-4-chlorophenoxy]acetonitrile
CID 60907852
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-cyclopropyl-N-methylacetamide
CID 62072702

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile (CID 62073205) is 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile is CCNC(C)c1cc(Cl)ccc1OCC#N.
What is the InChIKey of 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile?
The InChIKey is FXYIMVHKCSIZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-3-15-9(2)11-8-10(13)4-5-12(11)16-7-6-14/h4-5,8-9,15H,3,7H2,1-2H3.
What are the key properties of 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile?
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 62073205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).