3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile

C14H19ClN2O — CID 110904783

IUPAC3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O/c1-3-17(9-11(2)8-16)10-14(18)12-4-6-13(15)7-5-12/h4-7,11,14,18H,3,9-10H2,1-2H3
InChIKeySBXPPBXGHDSAMJ-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.85
Rot. Bonds6

About 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile

3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile (PubChem CID 110904783) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile
PubChem CID110904783
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)CC(O)c1ccc(Cl)cc1
InChIInChI=1S/C14H19ClN2O/c1-3-17(9-11(2)8-16)10-14(18)12-4-6-13(15)7-5-12/h4-7,11,14,18H,3,9-10H2,1-2H3
InChIKeySBXPPBXGHDSAMJ-UHFFFAOYSA-N
XLogP2.85
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(4-chlorophenyl)-2-oxoethyl]-ethylamino]-2-methylpropanenitrile
CID 62036012
2-[ethyl(2-methylpropyl)amino]-1-(4-propan-2-ylphenyl)ethanol
CID 54949371
3-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 55149256
1-(4-chlorophenyl)-3-[ethyl(propyl)amino]propan-1-ol
CID 55099257
3-[(3-chloro-4-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 103885131
2-[ethyl-[2-(4-fluorophenyl)-2-hydroxyethyl]amino]acetonitrile
CID 110912728
1-[4-(aminomethyl)phenyl]-2-[ethyl(2-methylpropyl)amino]ethanol
CID 43273373
2-(4-chlorophenyl)-4-(diethylamino)butanenitrile
CID 12550813
1-[[2-(4-chlorophenyl)-2-hydroxyethyl]-propan-2-ylamino]propan-2-ol
CID 111108072
3-[(2-chloro-6-fluorophenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54979600
3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile
CID 55183748
1-[2,6-bis(4-chlorophenyl)-4-pyridinyl]-2-(diethylamino)ethanol
CID 90669333

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile (CID 110904783) is 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile is CCN(CC(C)C#N)CC(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile?
The InChIKey is SBXPPBXGHDSAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-3-17(9-11(2)8-16)10-14(18)12-4-6-13(15)7-5-12/h4-7,11,14,18H,3,9-10H2,1-2H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile?
3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile has a molecular weight of 266.77 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-2-hydroxyethyl]-ethylamino]-2-methylpropanenitrile is sourced from PubChem (CID 110904783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).