3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile

C15H21N3O — CID 115312973

IUPAC3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCC(N)CC1C
InChIInChI=1S/C15H21N3O/c1-11-7-14(17)5-6-18(11)10-13-8-12(9-16)3-4-15(13)19-2/h3-4,8,11,14H,5-7,10,17H2,1-2H3
InChIKeyZPCUXWPIBTYUBW-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.88
Rot. Bonds3

About 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile

3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile (PubChem CID 115312973) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
PubChem CID115312973
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CN1CCC(N)CC1C
InChIInChI=1S/C15H21N3O/c1-11-7-14(17)5-6-18(11)10-13-8-12(9-16)3-4-15(13)19-2/h3-4,8,11,14H,5-7,10,17H2,1-2H3
InChIKeyZPCUXWPIBTYUBW-UHFFFAOYSA-N
XLogP1.88
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(aminomethyl)-4-methoxypiperidin-1-yl]methyl]-4-methoxybenzonitrile
CID 115963753
3-[(2,3-dimethylthiomorpholin-4-yl)methyl]-4-methoxybenzonitrile
CID 115750662
4-methoxy-3-[(3-propylpyrrolidin-1-yl)methyl]benzonitrile
CID 112703211
4-methoxy-3-[(2-methylthiomorpholin-4-yl)methyl]benzonitrile
CID 115749596
(2R,3S)-4-[(5-cyano-2-methoxyphenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 128987013
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-4-methoxybenzonitrile
CID 102681593
3-fluoro-4-[(2-methylazetidin-1-yl)methyl]benzonitrile
CID 79687406
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025
3-[(2,4-dimethylpiperidin-1-yl)methyl]-4-methoxybenzaldehyde
CID 62330700
4-methoxy-3-[[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]benzonitrile
CID 129398413
3-[[(3S)-3-[(1R,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346535
3-[[(3S)-3-[(1S,2R)-2-hydroxycyclopentyl]morpholin-4-yl]methyl]-4-methoxybenzonitrile
CID 129346536

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile (CID 115312973) is 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CN1CCC(N)CC1C.
What is the InChIKey of 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile?
The InChIKey is ZPCUXWPIBTYUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-7-14(17)5-6-18(11)10-13-8-12(9-16)3-4-15(13)19-2/h3-4,8,11,14H,5-7,10,17H2,1-2H3.
What are the key properties of 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile?
3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-methylpiperidin-1-yl)methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 115312973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).