4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile

C18H24N2O — CID 106788229

IUPAC4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN(C)CC2CC3CCC2C3)ccc1C#N
InChIInChI=1S/C18H24N2O/c1-20(12-17-8-13-3-5-15(17)7-13)11-14-4-6-16(10-19)18(9-14)21-2/h4,6,9,13,15,17H,3,5,7-8,11-12H2,1-2H3
InChIKeyBTSYUAXKWJLNIV-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.43
Rot. Bonds5

About 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile

4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile (PubChem CID 106788229) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile
PubChem CID106788229
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN(C)CC2CC3CCC2C3)ccc1C#N
InChIInChI=1S/C18H24N2O/c1-20(12-17-8-13-3-5-15(17)7-13)11-14-4-6-16(10-19)18(9-14)21-2/h4,6,9,13,15,17H,3,5,7-8,11-12H2,1-2H3
InChIKeyBTSYUAXKWJLNIV-UHFFFAOYSA-N
XLogP3.43
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787494
1-(2-bicyclo[2.2.1]heptanyl)-N-[(4-iodophenyl)methyl]-N-methylmethanamine
CID 65491102
4-[[(4-ethylcyclohexyl)-methylamino]methyl]-2-methoxybenzonitrile
CID 106788101
4-[[butyl(cyclopropyl)amino]methyl]-2-methoxybenzonitrile
CID 106788095
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 65344253
3-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 63682953
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-1-(2-bicyclo[2.2.1]heptanyl)-N-methylmethanamine
CID 63888471
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 63684150
2-methoxy-5-[[methyl-(4-methylcyclohexyl)amino]methyl]benzonitrile
CID 65343972
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-2-chlorobenzonitrile
CID 63682489
2-methoxy-4-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzonitrile
CID 106792764

Frequently Asked Questions

What is the IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile (CID 106788229) is 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile is COc1cc(CN(C)CC2CC3CCC2C3)ccc1C#N.
What is the InChIKey of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile?
The InChIKey is BTSYUAXKWJLNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-20(12-17-8-13-3-5-15(17)7-13)11-14-4-6-16(10-19)18(9-14)21-2/h4,6,9,13,15,17H,3,5,7-8,11-12H2,1-2H3.
What are the key properties of 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile?
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile has a molecular weight of 284.40 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106788229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).