4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile

C16H25N3O — CID 106787372

IUPAC4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile
SMILESCCN(CC)CC(C)NCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C16H25N3O/c1-5-19(6-2)12-13(3)18-11-14-7-8-15(10-17)16(9-14)20-4/h7-9,13,18H,5-6,11-12H2,1-4H3
InChIKeyMXMBVGGVZNFDFS-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.39
Rot. Bonds8

About 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile

4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile (PubChem CID 106787372) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile
PubChem CID106787372
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile
SMILESCCN(CC)CC(C)NCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C16H25N3O/c1-5-19(6-2)12-13(3)18-11-14-7-8-15(10-17)16(9-14)20-4/h7-9,13,18H,5-6,11-12H2,1-4H3
InChIKeyMXMBVGGVZNFDFS-UHFFFAOYSA-N
XLogP2.39
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 106787238
2-methoxy-4-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 106787223
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylpropanamide
CID 106787249
4-[(1-cyclopentylethylamino)methyl]-2-methoxybenzonitrile
CID 106787528
2-methoxy-4-[[[(1S)-1-pyridin-2-ylethyl]amino]methyl]benzonitrile
CID 106787755
4-[[1-(3-fluorophenyl)ethylamino]methyl]-2-methoxybenzonitrile
CID 106787283
methyl (2S)-2-[(3-cyano-4-methoxyphenyl)methylamino]propanoate
CID 65341138
methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
CID 106793293
2-methoxy-4-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787758
2-methoxy-4-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]benzonitrile
CID 106787757
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile (CID 106787372) is 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile is CCN(CC)CC(C)NCc1ccc(C#N)c(OC)c1.
What is the InChIKey of 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is MXMBVGGVZNFDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-5-19(6-2)12-13(3)18-11-14-7-8-15(10-17)16(9-14)20-4/h7-9,13,18H,5-6,11-12H2,1-4H3.
What are the key properties of 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile?
4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 275.40 g/mol, XLogP of 2.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(diethylamino)propan-2-ylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 106787372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).