3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile

C15H20N2O — CID 113358991

IUPAC3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile
SMILESCC[C@@H](O)c1ccccc1N(CCC#N)C1CC1
InChIInChI=1S/C15H20N2O/c1-2-15(18)13-6-3-4-7-14(13)17(11-5-10-16)12-8-9-12/h3-4,6-7,12,15,18H,2,5,8-9,11H2,1H3/t15-/m1/s1
InChIKeyNWFMSBDCMOZNSK-OAHLLOKOSA-N
MW244.34 g/mol
LogP3.01
Rot. Bonds6

About 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile

3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile (PubChem CID 113358991) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile
PubChem CID113358991
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile
SMILESCC[C@@H](O)c1ccccc1N(CCC#N)C1CC1
InChIInChI=1S/C15H20N2O/c1-2-15(18)13-6-3-4-7-14(13)17(11-5-10-16)12-8-9-12/h3-4,6-7,12,15,18H,2,5,8-9,11H2,1H3/t15-/m1/s1
InChIKeyNWFMSBDCMOZNSK-OAHLLOKOSA-N
XLogP3.01
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940577
(1S)-1-[2-[cyclopropyl(ethyl)amino]phenyl]propan-1-ol
CID 103959730
1-[2-[cyclobutyl(3-hydroxypropyl)amino]phenyl]propan-1-ol
CID 102864135
3-[cyclopropyl-[6-[(1S)-1-hydroxypropyl]-3-pyridinyl]amino]propanenitrile
CID 103938579
(1S)-1-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]propan-1-ol
CID 103959893
(1R)-1-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]propan-1-ol
CID 103959896
3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940580
2-amino-3-[2-cyanoethyl(cyclopropyl)amino]benzamide
CID 113332800
2-[N-cyclopropyl-2-[1-(methylamino)propyl]anilino]ethanol
CID 112678034
2-[2-[(1R)-1-aminoethyl]-N-cyclopropylanilino]ethanol
CID 78935565
2-[2-[(1S)-1-aminoethyl]-N-cyclopropylanilino]ethanol
CID 63368640
(1S)-1-[2-[(4,4-dimethylcyclohexyl)-methylamino]phenyl]propan-1-ol
CID 103960276

Frequently Asked Questions

What is the IUPAC name of 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile?
The IUPAC name of 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile (CID 113358991) is 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile is CC[C@@H](O)c1ccccc1N(CCC#N)C1CC1.
What is the InChIKey of 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile?
The InChIKey is NWFMSBDCMOZNSK-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H20N2O/c1-2-15(18)13-6-3-4-7-14(13)17(11-5-10-16)12-8-9-12/h3-4,6-7,12,15,18H,2,5,8-9,11H2,1H3/t15-/m1/s1.
What are the key properties of 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile?
3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile has a molecular weight of 244.34 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile is sourced from PubChem (CID 113358991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).