3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile

C16H22BrN3 — CID 106643007

IUPAC3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CC1CCCNC1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H22BrN3/c1-12(2)20(11-13-4-3-5-19-10-13)16-7-14(9-18)6-15(17)8-16/h6-8,12-13,19H,3-5,10-11H2,1-2H3
InChIKeySGFUAVRVRJVAHV-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.54
Rot. Bonds4

About 3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile

3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile (PubChem CID 106643007) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile
PubChem CID106643007
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile
SMILESCC(C)N(CC1CCCNC1)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C16H22BrN3/c1-12(2)20(11-13-4-3-5-19-10-13)16-7-14(9-18)6-15(17)8-16/h6-8,12-13,19H,3-5,10-11H2,1-2H3
InChIKeySGFUAVRVRJVAHV-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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Related Compounds

3-[ethyl(piperidin-3-ylmethyl)amino]-5-fluorobenzonitrile
CID 106643489
3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile
CID 102816537
3,5-difluoro-4-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642871
N-[(4-bromothiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106624142
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648
5-bromo-2-nitro-N-(piperidin-3-ylmethyl)-N-propan-2-ylaniline
CID 106643222
3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile
CID 102819169
4-[piperidin-3-ylmethyl(propan-2-yl)amino]-2-propan-2-yl-1H-pyrimidin-6-one
CID 136805343
3-cyano-N-(piperidin-3-ylmethyl)-N-propan-2-ylbenzamide
CID 106628943
4-[1-[ethyl(piperidin-3-ylmethyl)amino]ethyl]benzonitrile
CID 106624478
N-(cycloheptylmethyl)-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106624258
6-methyl-N-(piperidin-3-ylmethyl)-N,2-di(propan-2-yl)pyrimidin-4-amine
CID 106643134

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile (CID 106643007) is 3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile is CC(C)N(CC1CCCNC1)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile?
The InChIKey is SGFUAVRVRJVAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-12(2)20(11-13-4-3-5-19-10-13)16-7-14(9-18)6-15(17)8-16/h6-8,12-13,19H,3-5,10-11H2,1-2H3.
What are the key properties of 3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile?
3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]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-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile is sourced from PubChem (CID 106643007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).