(2S)-2-(benzylamino)-3-ethylpentanenitrile

C14H20N2 — CID 100926480

IUPAC(2S)-2-(benzylamino)-3-ethylpentanenitrile
SMILESCCC(CC)[C@@H](C#N)NCc1ccccc1
InChIInChI=1S/C14H20N2/c1-3-13(4-2)14(10-15)16-11-12-8-6-5-7-9-12/h5-9,13-14,16H,3-4,11H2,1-2H3/t14-/m1/s1
InChIKeyVUKWNFDGRVYKOF-CQSZACIVSA-N
MW216.33 g/mol
LogP3.10
Rot. Bonds6

About (2S)-2-(benzylamino)-3-ethylpentanenitrile

(2S)-2-(benzylamino)-3-ethylpentanenitrile (PubChem CID 100926480) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-ethylpentanenitrile.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-ethylpentanenitrile
PubChem CID100926480
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC Name(2S)-2-(benzylamino)-3-ethylpentanenitrile
SMILESCCC(CC)[C@@H](C#N)NCc1ccccc1
InChIInChI=1S/C14H20N2/c1-3-13(4-2)14(10-15)16-11-12-8-6-5-7-9-12/h5-9,13-14,16H,3-4,11H2,1-2H3/t14-/m1/s1
InChIKeyVUKWNFDGRVYKOF-CQSZACIVSA-N
XLogP3.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,3R)-2-(benzylamino)-3-phenylbutanenitrile
CID 10755680
2-amino-3-(benzylamino)butanedinitrile
CID 130279575
2-(benzhydrylamino)-3-ethylpentanenitrile
CID 25017938
(2R)-2-(benzylamino)propanenitrile
CID 28702462
2-(benzylamino)-3,3-dimethylbutanenitrile
CID 10679630
N-benzyl-2-ethyl-1-phenylbutan-1-amine
CID 43734682
(2S)-2-(benzylamino)-2-phenylacetonitrile
CID 10619409
(2R,3S)-2-(benzylamino)-3,4-bis(phenylmethoxy)butanenitrile
CID 11825219
2-(benzylamino)-3-(1-methylcyclopropyl)propanenitrile
CID 167012631
3-(benzylamino)-3-cyano-N-cyclopropyl-2-hydroxypropanamide
CID 134356407
(2S,3S)-N-benzyl-3-methylpentan-2-amine
CID 28611874
(2R,3R)-N-benzyl-3-methylpentan-2-amine
CID 28611865

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-ethylpentanenitrile?
The IUPAC name of (2S)-2-(benzylamino)-3-ethylpentanenitrile (CID 100926480) is (2S)-2-(benzylamino)-3-ethylpentanenitrile.
What is the SMILES notation for (2S)-2-(benzylamino)-3-ethylpentanenitrile?
The canonical SMILES for (2S)-2-(benzylamino)-3-ethylpentanenitrile is CCC(CC)[C@@H](C#N)NCc1ccccc1.
What is the InChIKey of (2S)-2-(benzylamino)-3-ethylpentanenitrile?
The InChIKey is VUKWNFDGRVYKOF-CQSZACIVSA-N. The full InChI is InChI=1S/C14H20N2/c1-3-13(4-2)14(10-15)16-11-12-8-6-5-7-9-12/h5-9,13-14,16H,3-4,11H2,1-2H3/t14-/m1/s1.
What are the key properties of (2S)-2-(benzylamino)-3-ethylpentanenitrile?
(2S)-2-(benzylamino)-3-ethylpentanenitrile has a molecular weight of 216.33 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-ethylpentanenitrile is sourced from PubChem (CID 100926480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).