3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile

C14H21N3O — CID 82937751

IUPAC3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNC(C)CN(C)C
InChIInChI=1S/C14H21N3O/c1-11(10-17(2)3)16-9-13-7-12(8-15)5-6-14(13)18-4/h5-7,11,16H,9-10H2,1-4H3
InChIKeyLQGQMNPHPOTQEC-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.61
Rot. Bonds6

About 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile

3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile (PubChem CID 82937751) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
PubChem CID82937751
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNC(C)CN(C)C
InChIInChI=1S/C14H21N3O/c1-11(10-17(2)3)16-9-13-7-12(8-15)5-6-14(13)18-4/h5-7,11,16H,9-10H2,1-4H3
InChIKeyLQGQMNPHPOTQEC-UHFFFAOYSA-N
XLogP1.61
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[(2-methoxy-5-methylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945252
2-N-[(5-bromo-2-methoxyphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82944908
4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile
CID 106045654
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
2-N-[(4-methoxy-3-methylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945293
4-methoxy-3-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]methyl]benzonitrile
CID 106397885
4-methoxy-3-[[(4-methyl-3-pyridinyl)methylamino]methyl]benzonitrile
CID 114955600
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
3-[[1-(dimethylamino)propan-2-ylamino]methyl]pyridine-2-carbonitrile
CID 82939107
N-[(5-bromo-2-methoxyphenyl)methyl]-5-methylhexan-2-amine
CID 43087547
4-methoxy-3-[[(3-methyl-4-pyridinyl)methylamino]methyl]benzonitrile
CID 114699786

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile (CID 82937751) is 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CNC(C)CN(C)C.
What is the InChIKey of 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile?
The InChIKey is LQGQMNPHPOTQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-11(10-17(2)3)16-9-13-7-12(8-15)5-6-14(13)18-4/h5-7,11,16H,9-10H2,1-4H3.
What are the key properties of 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile?
3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile has a molecular weight of 247.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 82937751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).