2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile

C16H22BrN3 — CID 106644108

IUPAC2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
SMILESCCCN(CC1CCCNC1)c1cccc(Br)c1C#N
InChIInChI=1S/C16H22BrN3/c1-2-9-20(12-13-5-4-8-19-11-13)16-7-3-6-15(17)14(16)10-18/h3,6-7,13,19H,2,4-5,8-9,11-12H2,1H3
InChIKeyKXOPISWVWSFABN-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.54
Rot. Bonds5

About 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile

2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile (PubChem CID 106644108) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
PubChem CID106644108
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
SMILESCCCN(CC1CCCNC1)c1cccc(Br)c1C#N
InChIInChI=1S/C16H22BrN3/c1-2-9-20(12-13-5-4-8-19-11-13)16-7-3-6-15(17)14(16)10-18/h3,6-7,13,19H,2,4-5,8-9,11-12H2,1H3
InChIKeyKXOPISWVWSFABN-UHFFFAOYSA-N
XLogP3.54
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

5-chloro-2-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644235
2-[piperidin-3-ylmethyl(propyl)amino]pyrimidine-4-carbonitrile
CID 107552802
2-bromo-6-[propyl(prop-2-ynyl)amino]benzonitrile
CID 114881266
4-[[piperidin-3-ylmethyl(propyl)amino]methyl]benzonitrile
CID 106625307
4-[piperidin-3-ylmethyl(propyl)amino]benzenesulfonamide
CID 106643953
2-bromo-4-[ethyl(piperidin-3-ylmethyl)amino]-3-fluorobenzonitrile
CID 107537813
3-[1-[piperidin-3-ylmethyl(propyl)amino]ethyl]benzonitrile
CID 106625324
2-methyl-6-nitro-N-(piperidin-3-ylmethyl)-N-propylaniline
CID 106644069
5,6-diethyl-N-(piperidin-3-ylmethyl)-N-propyl-1,2,4-triazin-3-amine
CID 106644080
4-bromo-2-ethyl-5-[piperidin-3-ylmethyl(propyl)amino]pyridazin-3-one
CID 106644106
3-[methyl(piperidin-3-ylmethyl)amino]-2-nitrobenzonitrile
CID 106642785
N-[(4-ethylphenyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625448

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile (CID 106644108) is 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile is CCCN(CC1CCCNC1)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile?
The InChIKey is KXOPISWVWSFABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-2-9-20(12-13-5-4-8-19-11-13)16-7-3-6-15(17)14(16)10-18/h3,6-7,13,19H,2,4-5,8-9,11-12H2,1H3.
What are the key properties of 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile?
2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile has a molecular weight of 336.28 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile is sourced from PubChem (CID 106644108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).