3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile

C16H20BrN3 — CID 102819169

IUPAC3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)cc(N(CC2CCNCC2)C2CC2)c1
InChIInChI=1S/C16H20BrN3/c17-14-7-13(10-18)8-16(9-14)20(15-1-2-15)11-12-3-5-19-6-4-12/h7-9,12,15,19H,1-6,11H2
InChIKeyZSMDNSZHNIKNNN-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.29
Rot. Bonds4

About 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile

3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile (PubChem CID 102819169) has the molecular formula C16H20BrN3 and a molecular weight of 334.26 g/mol. Its IUPAC name is 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile
PubChem CID102819169
Molecular FormulaC16H20BrN3
Molecular Weight334.26 g/mol
Exact Mass333.08
IUPAC Name3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)cc(N(CC2CCNCC2)C2CC2)c1
InChIInChI=1S/C16H20BrN3/c17-14-7-13(10-18)8-16(9-14)20(15-1-2-15)11-12-3-5-19-6-4-12/h7-9,12,15,19H,1-6,11H2
InChIKeyZSMDNSZHNIKNNN-UHFFFAOYSA-N
XLogP3.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[bis(cyclopropylmethyl)amino]-5-bromobenzonitrile
CID 102816537
3-[cyclopropyl(piperidin-4-ylmethyl)amino]pyrazine-2-carbonitrile
CID 79719645
N-cyclopropyl-N-(piperidin-4-ylmethyl)pyrimidin-2-amine
CID 79720212
3-bromo-5-[piperidin-3-ylmethyl(propan-2-yl)amino]benzonitrile
CID 106643007
4-[cyclopropyl(piperidin-4-ylmethyl)amino]-2,6-dimethylpyridine-3-carbonitrile
CID 81035702
N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79705735
N-phenyl-N-(piperidin-4-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 123700312
4-cyano-N-cyclopropyl-N-(piperidin-4-ylmethyl)benzamide
CID 79701617
3-bromo-5-cyano-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 119993659
3-bromo-4-[piperidin-4-ylmethyl(propan-2-yl)amino]benzonitrile
CID 82809511
5-[cyclopropyl(piperidin-4-ylmethyl)amino]-1,3-dimethylpyrazole-4-carbonitrile
CID 79719216
3-[[methyl(piperidin-4-ylmethyl)amino]methyl]benzonitrile
CID 79707092

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile?
The IUPAC name of 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile (CID 102819169) is 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile?
The canonical SMILES for 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile is N#Cc1cc(Br)cc(N(CC2CCNCC2)C2CC2)c1.
What is the InChIKey of 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile?
The InChIKey is ZSMDNSZHNIKNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3/c17-14-7-13(10-18)8-16(9-14)20(15-1-2-15)11-12-3-5-19-6-4-12/h7-9,12,15,19H,1-6,11H2.
What are the key properties of 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile?
3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile has a molecular weight of 334.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[cyclopropyl(piperidin-4-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 102819169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).