3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile

C16H22BrN3 — CID 82810544

IUPAC3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
SMILESCC(C)NCC1CCCN(c2ccc(C#N)cc2Br)C1
InChIInChI=1S/C16H22BrN3/c1-12(2)19-10-14-4-3-7-20(11-14)16-6-5-13(9-18)8-15(16)17/h5-6,8,12,14,19H,3-4,7,10-11H2,1-2H3
InChIKeyZGYNCKOOONVNFE-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.54
Rot. Bonds4

About 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile

3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile (PubChem CID 82810544) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
PubChem CID82810544
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile
SMILESCC(C)NCC1CCCN(c2ccc(C#N)cc2Br)C1
InChIInChI=1S/C16H22BrN3/c1-12(2)19-10-14-4-3-7-20(11-14)16-6-5-13(9-18)8-15(16)17/h5-6,8,12,14,19H,3-4,7,10-11H2,1-2H3
InChIKeyZGYNCKOOONVNFE-UHFFFAOYSA-N
XLogP3.54
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile (CID 82810544) is 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile is CC(C)NCC1CCCN(c2ccc(C#N)cc2Br)C1.
What is the InChIKey of 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile?
The InChIKey is ZGYNCKOOONVNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12(2)19-10-14-4-3-7-20(11-14)16-6-5-13(9-18)8-15(16)17/h5-6,8,12,14,19H,3-4,7,10-11H2,1-2H3.
What are the key properties of 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile?
3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile has a molecular weight of 336.28 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 82810544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).