3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile

C14H18BrN3 — CID 113400664

IUPAC3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)cc2Br)CCNCC1
InChIInChI=1S/C14H18BrN3/c1-14(4-6-17-7-5-14)10-18-13-3-2-11(9-16)8-12(13)15/h2-3,8,17-18H,4-7,10H2,1H3
InChIKeySKYOPGUAYJREQR-UHFFFAOYSA-N
MW308.22 g/mol
LogP3.12
Rot. Bonds3

About 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile

3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile (PubChem CID 113400664) has the molecular formula C14H18BrN3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile
PubChem CID113400664
Molecular FormulaC14H18BrN3
Molecular Weight308.22 g/mol
Exact Mass307.07
IUPAC Name3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile
SMILESCC1(CNc2ccc(C#N)cc2Br)CCNCC1
InChIInChI=1S/C14H18BrN3/c1-14(4-6-17-7-5-14)10-18-13-3-2-11(9-16)8-12(13)15/h2-3,8,17-18H,4-7,10H2,1H3
InChIKeySKYOPGUAYJREQR-UHFFFAOYSA-N
XLogP3.12
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-4-[2-(propan-2-ylamino)ethylamino]benzonitrile
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5-bromo-N-[(4-methylpiperidin-4-yl)methyl]-2-(trifluoromethyl)aniline
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3-bromo-4-[(4-iodophenyl)methylamino]benzonitrile
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2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
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3-bromo-4-[(2-hydroxy-2-methylpentyl)amino]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile?
The IUPAC name of 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile (CID 113400664) is 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile is CC1(CNc2ccc(C#N)cc2Br)CCNCC1.
What is the InChIKey of 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile?
The InChIKey is SKYOPGUAYJREQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3/c1-14(4-6-17-7-5-14)10-18-13-3-2-11(9-16)8-12(13)15/h2-3,8,17-18H,4-7,10H2,1H3.
What are the key properties of 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile?
3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile has a molecular weight of 308.22 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-methylpiperidin-4-yl)methylamino]benzonitrile is sourced from PubChem (CID 113400664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).