2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile

C15H21N3O2 — CID 22349664

IUPAC2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
SMILESCOc1cc(C#N)c(N)cc1OCC1CCN(C)CC1
InChIInChI=1S/C15H21N3O2/c1-18-5-3-11(4-6-18)10-20-15-8-13(17)12(9-16)7-14(15)19-2/h7-8,11H,3-6,10,17H2,1-2H3
InChIKeyBKSWNOJNMNZMBR-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.87
Rot. Bonds4

About 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile

2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile (PubChem CID 22349664) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
PubChem CID22349664
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile
SMILESCOc1cc(C#N)c(N)cc1OCC1CCN(C)CC1
InChIInChI=1S/C15H21N3O2/c1-18-5-3-11(4-6-18)10-20-15-8-13(17)12(9-16)7-14(15)19-2/h7-8,11H,3-6,10,17H2,1-2H3
InChIKeyBKSWNOJNMNZMBR-UHFFFAOYSA-N
XLogP1.87
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-{2-[(2-Cyano-4,5-dimethoxyphenyl)amino]-2-oxoethyl}piperidine-4-carboxamide
CID 1503747
2-Amino-4,5-dimethoxybenzonitrile
CID 735967
7-Methyl-2,3-dihydro-benzo[1,4]dioxin-6-ylamine
CID 5136721
N-(2-cyano-4,5-dimethoxyphenyl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 4916842
(2Z)-2-(4,5-dimethoxy-2-nitrophenyl)-3-(morpholin-4-yl)prop-2-enenitrile
CID 701931
N-(2-cyano-4,5-dimethoxyphenyl)morpholine-4-carbothioamide
CID 1480710
6-Amino-2-iodo-3,4-dimethoxybenzonitrile
CID 15538284
2-Amino-4,5-diethoxybenzonitrile
CID 1381991
Cambridge id 5788145
CID 2868469
(7-Propyl-2,3-dihydro-1,4-benzodioxin-6-yl)amine hydrochloride
CID 2868470
2-(Cyanomethylamino)-4,5-dimethoxybenzonitrile
CID 86278442
2-Amino-4-methoxy-5-(3-morpholinopropoxy)benzonitrile
CID 10062872

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile?
The IUPAC name of 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile (CID 22349664) is 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile?
The canonical SMILES for 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile is COc1cc(C#N)c(N)cc1OCC1CCN(C)CC1.
What is the InChIKey of 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile?
The InChIKey is BKSWNOJNMNZMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-18-5-3-11(4-6-18)10-20-15-8-13(17)12(9-16)7-14(15)19-2/h7-8,11H,3-6,10,17H2,1-2H3.
What are the key properties of 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile?
2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile has a molecular weight of 275.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxy-4-[(1-methylpiperidin-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 22349664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).