4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile

C14H18N2O — CID 143246958

IUPAC4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile
SMILESCC[C@@H](c1ccc(C#N)cc1)[C@@H](C=O)CNC
InChIInChI=1S/C14H18N2O/c1-3-14(13(10-17)9-16-2)12-6-4-11(8-15)5-7-12/h4-7,10,13-14,16H,3,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyBQRAXSXYRXTKKG-KGLIPLIRSA-N
MW230.31 g/mol
LogP2.09
Rot. Bonds6

About 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile

4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile (PubChem CID 143246958) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile
PubChem CID143246958
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile
SMILESCC[C@@H](c1ccc(C#N)cc1)[C@@H](C=O)CNC
InChIInChI=1S/C14H18N2O/c1-3-14(13(10-17)9-16-2)12-6-4-11(8-15)5-7-12/h4-7,10,13-14,16H,3,9H2,1-2H3/t13-,14+/m1/s1
InChIKeyBQRAXSXYRXTKKG-KGLIPLIRSA-N
XLogP2.09
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[1-hydroxy-2-(methylamino)ethyl]benzonitrile
CID 60904428
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CID 143564661
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CID 163526754
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
(2S)-2-amino-N-[1-(4-cyanophenyl)ethyl]butanamide
CID 79024420
4-(5-oxopentan-2-yl)benzonitrile
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1-(4-cyanophenyl)-3-[2-methyl-3-(methylamino)propyl]urea
CID 113282530
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-cyanophenyl)ethyl]urea
CID 94023184
N-[1-(4-cyanophenyl)ethyl]octanamide
CID 134035112
N-[(1S)-1-(4-cyanophenyl)-2-methylbutyl]-2,2,2-trifluoroacetamide
CID 146250240
N-[1-(4-cyanophenyl)ethyl]-2-(prop-2-enylamino)acetamide
CID 79286223
4-(3-oxopentan-2-yl)benzonitrile
CID 137429446

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile?
The IUPAC name of 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile (CID 143246958) is 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile.
What is the SMILES notation for 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile?
The canonical SMILES for 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile is CC[C@@H](c1ccc(C#N)cc1)[C@@H](C=O)CNC.
What is the InChIKey of 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile?
The InChIKey is BQRAXSXYRXTKKG-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-14(13(10-17)9-16-2)12-6-4-11(8-15)5-7-12/h4-7,10,13-14,16H,3,9H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile?
4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3R)-2-formyl-1-(methylamino)pentan-3-yl]benzonitrile is sourced from PubChem (CID 143246958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).