(2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile

C13H13N3 — CID 129386383

IUPAC(2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile
SMILESC[C@H](c1cccc2ncccc12)[C@H](N)C#N
InChIInChI=1S/C13H13N3/c1-9(12(15)8-14)10-4-2-6-13-11(10)5-3-7-16-13/h2-7,9,12H,15H2,1H3/t9-,12-/m1/s1
InChIKeyUPYLDIMOPBXFJE-BXKDBHETSA-N
MW211.27 g/mol
LogP2.19
Rot. Bonds2

About (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile

(2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile (PubChem CID 129386383) has the molecular formula C13H13N3 and a molecular weight of 211.27 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile
PubChem CID129386383
Molecular FormulaC13H13N3
Molecular Weight211.27 g/mol
Exact Mass211.11
IUPAC Name(2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile
SMILESC[C@H](c1cccc2ncccc12)[C@H](N)C#N
InChIInChI=1S/C13H13N3/c1-9(12(15)8-14)10-4-2-6-13-11(10)5-3-7-16-13/h2-7,9,12H,15H2,1H3/t9-,12-/m1/s1
InChIKeyUPYLDIMOPBXFJE-BXKDBHETSA-N
XLogP2.19
TPSA62.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-quinolin-5-ylethanamine
CID 55277010
CID 158967293
CID 158967293
4-methyl-1-quinolin-5-ylpentan-1-amine
CID 81232092
5-(1-iodoethyl)quinoline
CID 130224458
(1R)-1-quinolin-5-ylethanol
CID 86326294
1-quinolin-5-ylethane-1,2-diamine
CID 55275195
(1R)-1-quinolin-5-ylethane-1,2-diamine
CID 66516625
(2R)-2-amino-2-quinolin-5-ylacetic acid
CID 39733719
2-tert-butylsulfanyl-1-quinolin-5-ylethanamine
CID 81231907
N',N'-dimethyl-1-quinolin-5-ylpropane-1,3-diamine
CID 113291189
3-methoxy-3-methyl-1-quinolin-5-ylbutan-1-amine
CID 103028668
(2-chlorophenyl)-quinolin-5-ylmethanamine
CID 81231454

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile?
The IUPAC name of (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile (CID 129386383) is (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile.
What is the SMILES notation for (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile?
The canonical SMILES for (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile is C[C@H](c1cccc2ncccc12)[C@H](N)C#N.
What is the InChIKey of (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile?
The InChIKey is UPYLDIMOPBXFJE-BXKDBHETSA-N. The full InChI is InChI=1S/C13H13N3/c1-9(12(15)8-14)10-4-2-6-13-11(10)5-3-7-16-13/h2-7,9,12H,15H2,1H3/t9-,12-/m1/s1.
What are the key properties of (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile?
(2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile has a molecular weight of 211.27 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-quinolin-5-ylbutanenitrile is sourced from PubChem (CID 129386383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).