5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile

C17H24BrN3 — CID 82693504

IUPAC5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCCCN1CCC(C(C)Nc2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C17H24BrN3/c1-3-8-21-9-6-14(7-10-21)13(2)20-17-5-4-16(18)11-15(17)12-19/h4-5,11,13-14,20H,3,6-10H2,1-2H3
InChIKeyABWHYGAEVAWICO-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.24
Rot. Bonds5

About 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile

5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile (PubChem CID 82693504) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
PubChem CID82693504
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC Name5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
SMILESCCCN1CCC(C(C)Nc2ccc(Br)cc2C#N)CC1
InChIInChI=1S/C17H24BrN3/c1-3-8-21-9-6-14(7-10-21)13(2)20-17-5-4-16(18)11-15(17)12-19/h4-5,11,13-14,20H,3,6-10H2,1-2H3
InChIKeyABWHYGAEVAWICO-UHFFFAOYSA-N
XLogP4.24
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 43729427
4-methyl-3-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 62105765
2-chloro-4-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile
CID 43308808
2-bromo-5-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 82761319
5-bromo-2-[1-(4-methylpiperazin-1-yl)propan-2-ylamino]benzonitrile
CID 75476702
5-bromo-2-[[(2S)-1-(4-methylpiperazin-1-yl)propan-2-yl]amino]benzonitrile
CID 97350170
4-chloro-2-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 43308115
4-bromo-2-chloro-N-[1-(1-propylpiperidin-3-yl)ethyl]aniline
CID 43308799
4-methoxy-2-methyl-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 62865937
5-bromo-2-(2,2-dicyclopropylethylamino)benzonitrile
CID 114890736
5-chloro-2-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 62493841
2-methoxy-N-[1-(1-propylpiperidin-4-yl)ethyl]aniline
CID 43307485

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile (CID 82693504) is 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile is CCCN1CCC(C(C)Nc2ccc(Br)cc2C#N)CC1.
What is the InChIKey of 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
The InChIKey is ABWHYGAEVAWICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-3-8-21-9-6-14(7-10-21)13(2)20-17-5-4-16(18)11-15(17)12-19/h4-5,11,13-14,20H,3,6-10H2,1-2H3.
What are the key properties of 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile?
5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile has a molecular weight of 350.30 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[1-(1-propylpiperidin-4-yl)ethylamino]benzonitrile is sourced from PubChem (CID 82693504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).