3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile

C15H21ClN2O — CID 67356870

IUPAC3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile
SMILESCC(C)(C)N(CCC#N)C[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O/c1-15(2,3)18(10-4-9-17)11-14(19)12-5-7-13(16)8-6-12/h5-8,14,19H,4,10-11H2,1-3H3/t14-/m1/s1
InChIKeyBFHNRQOFLPCACK-CQSZACIVSA-N
MW280.80 g/mol
LogP3.39
Rot. Bonds5

About 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile

3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile (PubChem CID 67356870) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile
PubChem CID67356870
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile
SMILESCC(C)(C)N(CCC#N)C[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C15H21ClN2O/c1-15(2,3)18(10-4-9-17)11-14(19)12-5-7-13(16)8-6-12/h5-8,14,19H,4,10-11H2,1-3H3/t14-/m1/s1
InChIKeyBFHNRQOFLPCACK-CQSZACIVSA-N
XLogP3.39
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile?
The IUPAC name of 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile (CID 67356870) is 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile.
What is the SMILES notation for 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile?
The canonical SMILES for 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile is CC(C)(C)N(CCC#N)C[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile?
The InChIKey is BFHNRQOFLPCACK-CQSZACIVSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-15(2,3)18(10-4-9-17)11-14(19)12-5-7-13(16)8-6-12/h5-8,14,19H,4,10-11H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile?
3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile has a molecular weight of 280.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]amino]propanenitrile is sourced from PubChem (CID 67356870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).