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

C15H20BrN3 — CID 106641728

IUPAC2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
SMILESCCN(CC1CCCCN1)c1cccc(Br)c1C#N
InChIInChI=1S/C15H20BrN3/c1-2-19(11-12-6-3-4-9-18-12)15-8-5-7-14(16)13(15)10-17/h5,7-8,12,18H,2-4,6,9,11H2,1H3
InChIKeyNFVCQVRDNHOXKP-UHFFFAOYSA-N
MW322.25 g/mol
LogP3.29
Rot. Bonds4

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

2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile (PubChem CID 106641728) has the molecular formula C15H20BrN3 and a molecular weight of 322.25 g/mol. Its IUPAC name is 2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
PubChem CID106641728
Molecular FormulaC15H20BrN3
Molecular Weight322.25 g/mol
Exact Mass321.08
IUPAC Name2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
SMILESCCN(CC1CCCCN1)c1cccc(Br)c1C#N
InChIInChI=1S/C15H20BrN3/c1-2-19(11-12-6-3-4-9-18-12)15-8-5-7-14(16)13(15)10-17/h5,7-8,12,18H,2-4,6,9,11H2,1H3
InChIKeyNFVCQVRDNHOXKP-UHFFFAOYSA-N
XLogP3.29
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(diethylamino)benzonitrile
CID 75360863
3-chloro-4-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile
CID 106641555
2-[butyl(pyrrolidin-2-ylmethyl)amino]-6-methylsulfanylbenzonitrile
CID 106620311
2-[ethyl(piperidin-2-ylmethyl)amino]-5-fluorobenzonitrile
CID 106641641
N-ethyl-2-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 28598067
3-[ethyl(piperidin-2-ylmethyl)amino]pyridazine-4-carbonitrile
CID 106641792
2-bromo-6-[piperidin-3-ylmethyl(propyl)amino]benzonitrile
CID 106644108
N-ethyl-2-fluoro-N-[[(2S)-pyrrolidin-2-yl]methyl]aniline
CID 102819482
5-bromo-N-ethyl-6-methyl-N-(piperidin-2-ylmethyl)pyridin-2-amine
CID 114046810
2-bromo-6-[ethyl(methyl)amino]benzonitrile
CID 114880583
N-(azocan-2-ylmethyl)-N-ethylaniline
CID 114240324
N-ethyl-3-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641710

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile (CID 106641728) is 2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile is CCN(CC1CCCCN1)c1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile?
The InChIKey is NFVCQVRDNHOXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3/c1-2-19(11-12-6-3-4-9-18-12)15-8-5-7-14(16)13(15)10-17/h5,7-8,12,18H,2-4,6,9,11H2,1H3.
What are the key properties of 2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile?
2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile has a molecular weight of 322.25 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 2-bromo-6-[ethyl(piperidin-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 106641728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).