5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile

C15H21N3O — CID 79986953

IUPAC5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CC(C)CC(N)C2)cc1C#N
InChIInChI=1S/C15H21N3O/c1-11-5-14(17)10-18(8-11)9-12-3-4-15(19-2)13(6-12)7-16/h3-4,6,11,14H,5,8-10,17H2,1-2H3
InChIKeyGBILXGUAPNLTBU-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.74
Rot. Bonds3

About 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile

5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile (PubChem CID 79986953) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
PubChem CID79986953
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN2CC(C)CC(N)C2)cc1C#N
InChIInChI=1S/C15H21N3O/c1-11-5-14(17)10-18(8-11)9-12-3-4-15(19-2)13(6-12)7-16/h3-4,6,11,14H,5,8-10,17H2,1-2H3
InChIKeyGBILXGUAPNLTBU-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-aminopyrrolidin-1-yl)methyl]-2-methoxybenzonitrile
CID 106792748
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128982960
2-[(3-amino-5-methylpiperidin-1-yl)methyl]-4-fluorobenzonitrile
CID 79993584
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
2-methoxy-5-[(4-propylpiperidin-1-yl)methyl]benzonitrile
CID 65343978
5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65344025
5-[[5-(aminomethyl)-2-methylpiperidin-1-yl]methyl]-2-methoxybenzonitrile
CID 65340682
[4-[(3,5-dimethylpiperidin-1-yl)methyl]-2-methoxyphenyl]methanamine
CID 84754831

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile (CID 79986953) is 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile is COc1ccc(CN2CC(C)CC(N)C2)cc1C#N.
What is the InChIKey of 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
The InChIKey is GBILXGUAPNLTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-5-14(17)10-18(8-11)9-12-3-4-15(19-2)13(6-12)7-16/h3-4,6,11,14H,5,8-10,17H2,1-2H3.
What are the key properties of 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile?
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 79986953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).