3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile

C19H22N2O2 — CID 32661982

IUPAC3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
SMILESCCN(Cc1cccc(C#N)c1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22N2O2/c1-4-21(13-16-7-5-6-15(10-16)12-20)14-17-8-9-18(22-2)19(11-17)23-3/h5-11H,4,13-14H2,1-3H3
InChIKeySQBMSAAHRRLUER-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.60
Rot. Bonds7

About 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile

3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile (PubChem CID 32661982) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
PubChem CID32661982
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile
SMILESCCN(Cc1cccc(C#N)c1)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C19H22N2O2/c1-4-21(13-16-7-5-6-15(10-16)12-20)14-17-8-9-18(22-2)19(11-17)23-3/h5-11H,4,13-14H2,1-3H3
InChIKeySQBMSAAHRRLUER-UHFFFAOYSA-N
XLogP3.60
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(4-ethoxy-3-methoxyphenyl)methyl-ethylamino]methyl]-4-fluorobenzonitrile
CID 18154612
3-[[2-(dimethylamino)ethyl-ethylamino]methyl]benzonitrile
CID 170695975
3-[(3,4-dimethoxyphenyl)methyl-ethylamino]-2-methylpropanenitrile
CID 54943422
(3-cyanophenyl)methyl 2-(3,4-dimethoxyphenyl)acetate
CID 7766167
3-[[(2-methoxy-5-methylphenyl)methyl-methylamino]methyl]benzonitrile
CID 51224116
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
2-[(3,4-dimethoxyphenyl)methyl-ethylamino]-6-fluorobenzonitrile
CID 133383913
1-[[3-(diethylaminomethyl)phenyl]methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200730
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593
3-cyano-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-methylbenzenesulfonamide
CID 29352136
N-(2-bromoethyl)-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 80680489
N'-[(3,4-dimethoxyphenyl)methyl]-N,N'-diethylethane-1,2-diamine
CID 54986542

Frequently Asked Questions

What is the IUPAC name of 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile (CID 32661982) is 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile is CCN(Cc1cccc(C#N)c1)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile?
The InChIKey is SQBMSAAHRRLUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-4-21(13-16-7-5-6-15(10-16)12-20)14-17-8-9-18(22-2)19(11-17)23-3/h5-11H,4,13-14H2,1-3H3.
What are the key properties of 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile?
3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile has a molecular weight of 310.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3,4-dimethoxyphenyl)methyl-ethylamino]methyl]benzonitrile is sourced from PubChem (CID 32661982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).