3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile

C14H19N3 — CID 104976929

IUPAC3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile
SMILESC[C@H]1CN(C(CC#N)c2ccccc2)CCN1
InChIInChI=1S/C14H19N3/c1-12-11-17(10-9-16-12)14(7-8-15)13-5-3-2-4-6-13/h2-6,12,14,16H,7,9-11H2,1H3/t12-,14?/m0/s1
InChIKeyOUXLADNGLCMICG-NBFOIZRFSA-N
MW229.33 g/mol
LogP1.94
Rot. Bonds3

About 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile

3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile (PubChem CID 104976929) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile
PubChem CID104976929
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile
SMILESC[C@H]1CN(C(CC#N)c2ccccc2)CCN1
InChIInChI=1S/C14H19N3/c1-12-11-17(10-9-16-12)14(7-8-15)13-5-3-2-4-6-13/h2-6,12,14,16H,7,9-11H2,1H3/t12-,14?/m0/s1
InChIKeyOUXLADNGLCMICG-NBFOIZRFSA-N
XLogP1.94
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-methylpiperazin-1-yl)-3-phenylpropanenitrile
CID 65449769
3-(2,6-dimethylmorpholin-4-yl)-3-phenylpropanenitrile
CID 62780582
3-methyl-1-(1-phenylethyl)piperazine;hydrochloride
CID 119924296
3-[3-(methoxymethyl)pyrrolidin-1-yl]-3-phenylpropanenitrile
CID 64597905
3-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)-3-phenylpropanenitrile
CID 79091874
(1S)-2-methyl-1-[(3R)-3-methylpiperazin-1-yl]-1-phenylpropan-2-ol;(1R)-2-methyl-1-[(3R)-3-methylpiperazin-1-yl]-1-phenylpropan-2-ol
CID 158643364
1-[1-(4-chlorophenyl)propyl]-3-methylpiperazine
CID 65418511
3-[4-(cyclopropylmethyl)piperazin-1-yl]-3-phenylpropanenitrile
CID 62779738
2-[1-(3-methylpiperazin-1-yl)propyl]phenol
CID 65417239
(3R)-1-[(3-bromophenyl)-phenylmethyl]-3-methylpiperazine
CID 68931032
2-(4-tert-butylphenyl)-2-(3-methylpiperazin-1-yl)ethanol
CID 83978628
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306546

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile?
The IUPAC name of 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile (CID 104976929) is 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile.
What is the SMILES notation for 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile?
The canonical SMILES for 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile is C[C@H]1CN(C(CC#N)c2ccccc2)CCN1.
What is the InChIKey of 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile?
The InChIKey is OUXLADNGLCMICG-NBFOIZRFSA-N. The full InChI is InChI=1S/C14H19N3/c1-12-11-17(10-9-16-12)14(7-8-15)13-5-3-2-4-6-13/h2-6,12,14,16H,7,9-11H2,1H3/t12-,14?/m0/s1.
What are the key properties of 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile?
3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile has a molecular weight of 229.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-methylpiperazin-1-yl]-3-phenylpropanenitrile is sourced from PubChem (CID 104976929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).