(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile

C13H18N2 — CID 102152439

IUPAC(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile
SMILESC[C@@H]([C@@H](CC#N)c1ccccc1)N(C)C
InChIInChI=1S/C13H18N2/c1-11(15(2)3)13(9-10-14)12-7-5-4-6-8-12/h4-8,11,13H,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyBNJJDTZLWDXGQL-WCQYABFASA-N
MW202.30 g/mol
LogP2.63
Rot. Bonds4

About (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile

(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile (PubChem CID 102152439) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile.

Molecular Properties

Compound Name(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile
PubChem CID102152439
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile
SMILESC[C@@H]([C@@H](CC#N)c1ccccc1)N(C)C
InChIInChI=1S/C13H18N2/c1-11(15(2)3)13(9-10-14)12-7-5-4-6-8-12/h4-8,11,13H,9H2,1-3H3/t11-,13+/m0/s1
InChIKeyBNJJDTZLWDXGQL-WCQYABFASA-N
XLogP2.63
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile?
The IUPAC name of (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile (CID 102152439) is (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile.
What is the SMILES notation for (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile?
The canonical SMILES for (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile is C[C@@H]([C@@H](CC#N)c1ccccc1)N(C)C.
What is the InChIKey of (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile?
The InChIKey is BNJJDTZLWDXGQL-WCQYABFASA-N. The full InChI is InChI=1S/C13H18N2/c1-11(15(2)3)13(9-10-14)12-7-5-4-6-8-12/h4-8,11,13H,9H2,1-3H3/t11-,13+/m0/s1.
What are the key properties of (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile?
(3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile has a molecular weight of 202.30 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(dimethylamino)-3-phenylpentanenitrile is sourced from PubChem (CID 102152439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).