4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile

C13H18N2O — CID 124600611

IUPAC4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile
SMILESCO[C@@H](C)CN[C@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-10(16-3)9-15-11(2)13-6-4-12(8-14)5-7-13/h4-7,10-11,15H,9H2,1-3H3/t10-,11+/m0/s1
InChIKeyFTWXTJGGQNSKAI-WDEREUQCSA-N
MW218.30 g/mol
LogP2.24
Rot. Bonds5

About 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile

4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile (PubChem CID 124600611) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile
PubChem CID124600611
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile
SMILESCO[C@@H](C)CN[C@H](C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N2O/c1-10(16-3)9-15-11(2)13-6-4-12(8-14)5-7-13/h4-7,10-11,15H,9H2,1-3H3/t10-,11+/m0/s1
InChIKeyFTWXTJGGQNSKAI-WDEREUQCSA-N
XLogP2.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-[1-(4-propoxyphenyl)ethyl]propan-1-amine
CID 102696755
4-[1-[(2-cyano-3,3,3-trifluoropropyl)amino]ethyl]benzonitrile
CID 103367077
4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
CID 60761219
4-[1-[2-[methyl(propan-2-yl)amino]ethylamino]ethyl]benzonitrile
CID 55097943
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725
ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
CID 103240179
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
4-[1-[(2-methoxyphenyl)methylamino]ethyl]benzonitrile
CID 43191524
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 60760036
4-[1-(5-methylhexylamino)ethyl]benzonitrile
CID 79040522
4-[1-(propan-2-ylamino)ethyl]benzonitrile
CID 43190054

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile (CID 124600611) is 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile is CO[C@@H](C)CN[C@H](C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile?
The InChIKey is FTWXTJGGQNSKAI-WDEREUQCSA-N. The full InChI is InChI=1S/C13H18N2O/c1-10(16-3)9-15-11(2)13-6-4-12(8-14)5-7-13/h4-7,10-11,15H,9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile?
4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile has a molecular weight of 218.30 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 124600611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).