3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile

C14H18N2O — CID 78940577

IUPAC3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile
SMILESC[C@H](O)c1ccccc1N(CCC#N)C1CC1
InChIInChI=1S/C14H18N2O/c1-11(17)13-5-2-3-6-14(13)16(10-4-9-15)12-7-8-12/h2-3,5-6,11-12,17H,4,7-8,10H2,1H3/t11-/m0/s1
InChIKeyQAKPBASOVGHKIT-NSHDSACASA-N
MW230.31 g/mol
LogP2.62
Rot. Bonds5

About 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile

3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile (PubChem CID 78940577) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile
PubChem CID78940577
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile
SMILESC[C@H](O)c1ccccc1N(CCC#N)C1CC1
InChIInChI=1S/C14H18N2O/c1-11(17)13-5-2-3-6-14(13)16(10-4-9-15)12-7-8-12/h2-3,5-6,11-12,17H,4,7-8,10H2,1H3/t11-/m0/s1
InChIKeyQAKPBASOVGHKIT-NSHDSACASA-N
XLogP2.62
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile?
The IUPAC name of 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile (CID 78940577) is 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile is C[C@H](O)c1ccccc1N(CCC#N)C1CC1.
What is the InChIKey of 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile?
The InChIKey is QAKPBASOVGHKIT-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N2O/c1-11(17)13-5-2-3-6-14(13)16(10-4-9-15)12-7-8-12/h2-3,5-6,11-12,17H,4,7-8,10H2,1H3/t11-/m0/s1.
What are the key properties of 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile?
3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile has a molecular weight of 230.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile is sourced from PubChem (CID 78940577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).