4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile

C19H26N2O2 — CID 124720750

IUPAC4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESC[C@H](NC[C@H](O)COc1ccc(C#N)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H26N2O2/c1-13(19-9-15-2-5-16(19)8-15)21-11-17(22)12-23-18-6-3-14(10-20)4-7-18/h3-4,6-7,13,15-17,19,21-22H,2,5,8-9,11-12H2,1H3/t13-,15-,16-,17-,19+/m0/s1
InChIKeyLPHFHWNPEPROBF-GQSKVQJVSA-N
MW314.43 g/mol
LogP2.71
Rot. Bonds7

About 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile

4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 124720750) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
PubChem CID124720750
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile
SMILESC[C@H](NC[C@H](O)COc1ccc(C#N)cc1)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H26N2O2/c1-13(19-9-15-2-5-16(19)8-15)21-11-17(22)12-23-18-6-3-14(10-20)4-7-18/h3-4,6-7,13,15-17,19,21-22H,2,5,8-9,11-12H2,1H3/t13-,15-,16-,17-,19+/m0/s1
InChIKeyLPHFHWNPEPROBF-GQSKVQJVSA-N
XLogP2.71
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile with MolForge

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Related Compounds

(2S)-1-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(4-methylphenoxy)propan-2-ol
CID 100798877
(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-ol
CID 124768306
(2R)-1-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 124768110
(2R)-1-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(3-methylphenoxy)propan-2-ol
CID 124768112
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 4851511
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-(cyclopropylmethoxy)propan-2-ol
CID 60635528
4-[(2S)-2-hydroxy-3-[[(2R)-3-methylbutan-2-yl]amino]propoxy]benzonitrile
CID 93381110
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 60635607
4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011
(2R)-1-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 98285003
4-[2-hydroxy-3-(4-hydroxybutan-2-ylamino)propoxy]benzonitrile
CID 83176338

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile (CID 124720750) is 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile is C[C@H](NC[C@H](O)COc1ccc(C#N)cc1)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is LPHFHWNPEPROBF-GQSKVQJVSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-13(19-9-15-2-5-16(19)8-15)21-11-17(22)12-23-18-6-3-14(10-20)4-7-18/h3-4,6-7,13,15-17,19,21-22H,2,5,8-9,11-12H2,1H3/t13-,15-,16-,17-,19+/m0/s1.
What are the key properties of 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile?
4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 314.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 124720750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).