3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile

C15H20ClN3 — CID 63093620

IUPAC3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1Cl)N1CCCCC1
InChIInChI=1S/C15H20ClN3/c1-12(19-7-3-2-4-8-19)11-18-15-6-5-13(10-17)9-14(15)16/h5-6,9,12,18H,2-4,7-8,11H2,1H3
InChIKeyBYSGDUGLSCSZHO-UHFFFAOYSA-N
MW277.80 g/mol
LogP3.50
Rot. Bonds4

About 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile

3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile (PubChem CID 63093620) has the molecular formula C15H20ClN3 and a molecular weight of 277.80 g/mol. Its IUPAC name is 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
PubChem CID63093620
Molecular FormulaC15H20ClN3
Molecular Weight277.80 g/mol
Exact Mass277.13
IUPAC Name3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1Cl)N1CCCCC1
InChIInChI=1S/C15H20ClN3/c1-12(19-7-3-2-4-8-19)11-18-15-6-5-13(10-17)9-14(15)16/h5-6,9,12,18H,2-4,7-8,11H2,1H3
InChIKeyBYSGDUGLSCSZHO-UHFFFAOYSA-N
XLogP3.50
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.80
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(2-piperidin-1-ylpropylamino)benzonitrile
CID 82797280
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
3-fluoro-4-[2-(4-methylpiperazin-1-yl)propylamino]benzonitrile
CID 56788054
3-chloro-4-(piperidin-1-ylamino)benzonitrile
CID 83016365
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
6-(2-pyrrolidin-1-ylpropylamino)pyridine-3-carbonitrile
CID 113222141
methyl 3-(2-chloro-4-cyanoanilino)-2-methylpropanoate
CID 114003421
4-methoxy-2-(2-piperidin-1-ylpropylamino)benzonitrile
CID 81299428
3-chloro-4-[2-(2-hydroxypropylamino)ethylamino]benzonitrile
CID 113430538
3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
CID 86797700
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile (CID 63093620) is 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile is CC(CNc1ccc(C#N)cc1Cl)N1CCCCC1.
What is the InChIKey of 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile?
The InChIKey is BYSGDUGLSCSZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3/c1-12(19-7-3-2-4-8-19)11-18-15-6-5-13(10-17)9-14(15)16/h5-6,9,12,18H,2-4,7-8,11H2,1H3.
What are the key properties of 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile?
3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile has a molecular weight of 277.80 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-piperidin-1-ylpropylamino)benzonitrile is sourced from PubChem (CID 63093620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).