5-bromo-2-(piperidin-4-ylmethyl)benzonitrile

C13H15BrN2 — CID 84811541

IUPAC5-bromo-2-(piperidin-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1CC1CCNCC1
InChIInChI=1S/C13H15BrN2/c14-13-2-1-11(12(8-13)9-15)7-10-3-5-16-6-4-10/h1-2,8,10,16H,3-7H2
InChIKeyKXIOTBXBPMUROT-UHFFFAOYSA-N
MW279.18 g/mol
LogP2.86
Rot. Bonds2

About 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile

5-bromo-2-(piperidin-4-ylmethyl)benzonitrile (PubChem CID 84811541) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(piperidin-4-ylmethyl)benzonitrile
PubChem CID84811541
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name5-bromo-2-(piperidin-4-ylmethyl)benzonitrile
SMILESN#Cc1cc(Br)ccc1CC1CCNCC1
InChIInChI=1S/C13H15BrN2/c14-13-2-1-11(12(8-13)9-15)7-10-3-5-16-6-4-10/h1-2,8,10,16H,3-7H2
InChIKeyKXIOTBXBPMUROT-UHFFFAOYSA-N
XLogP2.86
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile
CID 90017560
5-bromo-2-(piperidin-4-ylmethoxy)benzonitrile;hypochlorous acid
CID 90017559
2-(pyrrolidin-3-ylmethyl)benzonitrile;hydrochloride
CID 45074463
2-[2-(piperidin-4-ylmethyl)phenoxy]benzonitrile
CID 18669356
5-bromo-2-(hydroxymethyl)benzonitrile
CID 91883254
5-bromo-2-(sulfanylmethyl)benzonitrile
CID 91874411
5-bromo-2-(cyclopropylmethyl)aniline
CID 105483648
4-(piperidin-4-ylmethyl)benzonitrile
CID 11644367
2-bromo-5-(piperidin-4-ylmethoxy)benzonitrile
CID 90018451
5-fluoro-2-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79716523
5-bromo-2-(methylsulfonylmethyl)benzonitrile
CID 130559972
5-bromo-2-[methyl(piperidin-3-ylmethyl)amino]benzonitrile
CID 106642648

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile?
The IUPAC name of 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile (CID 84811541) is 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile?
The canonical SMILES for 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile is N#Cc1cc(Br)ccc1CC1CCNCC1.
What is the InChIKey of 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile?
The InChIKey is KXIOTBXBPMUROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c14-13-2-1-11(12(8-13)9-15)7-10-3-5-16-6-4-10/h1-2,8,10,16H,3-7H2.
What are the key properties of 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile?
5-bromo-2-(piperidin-4-ylmethyl)benzonitrile has a molecular weight of 279.18 g/mol, XLogP of 2.86, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(piperidin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 84811541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).