(3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile

C13H17N3 — CID 129463067

IUPAC(3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile
SMILESCN(C)c1ccc([C@@H]2CNC[C@@H]2C#N)cc1
InChIInChI=1S/C13H17N3/c1-16(2)12-5-3-10(4-6-12)13-9-15-8-11(13)7-14/h3-6,11,13,15H,8-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyNTSHXXPKQIWHED-AAEUAGOBSA-N
MW215.30 g/mol
LogP1.58
Rot. Bonds2

About (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile

(3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile (PubChem CID 129463067) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile
PubChem CID129463067
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name(3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile
SMILESCN(C)c1ccc([C@@H]2CNC[C@@H]2C#N)cc1
InChIInChI=1S/C13H17N3/c1-16(2)12-5-3-10(4-6-12)13-9-15-8-11(13)7-14/h3-6,11,13,15H,8-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyNTSHXXPKQIWHED-AAEUAGOBSA-N
XLogP1.58
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
CID 129493162
4-(4-propan-2-ylphenyl)pyrrolidine-3-carbonitrile
CID 121199405
(3S,4S)-4-(4-ethylphenyl)pyrrolidine-3-carbonitrile
CID 129415806
(3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidin-3-amine
CID 129407390
(3S,4R)-4-(4-ethoxyphenyl)pyrrolidine-3-carbonitrile
CID 129493041
4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carbonitrile
CID 121199404
(3R)-4-(2-oxo-1H-pyridin-4-yl)pyrrolidine-3-carbonitrile
CID 170222546
N,N-dimethyl-4-(3-methylpiperidin-4-yl)aniline
CID 66280813
(3S,4R)-4-(5-methylthiophen-2-yl)pyrrolidine-3-carbonitrile
CID 129494034
2-[4-(dimethylamino)phenyl]cyclopropane-1,1-dicarbonitrile
CID 12882912
cis-(1R,2R)-2-[4-(dimethylamino)phenyl]cyclohexan-1-ol
CID 26595121
N,N-dimethyl-4-piperidin-4-ylaniline;dihydrochloride
CID 19390920

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile (CID 129463067) is (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile is CN(C)c1ccc([C@@H]2CNC[C@@H]2C#N)cc1.
What is the InChIKey of (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile?
The InChIKey is NTSHXXPKQIWHED-AAEUAGOBSA-N. The full InChI is InChI=1S/C13H17N3/c1-16(2)12-5-3-10(4-6-12)13-9-15-8-11(13)7-14/h3-6,11,13,15H,8-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile?
(3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[4-(dimethylamino)phenyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 129463067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).