3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile

C15H20N2O2 — CID 114756535

IUPAC3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNCC1(CCO)CC1
InChIInChI=1S/C15H20N2O2/c1-19-14-3-2-12(9-16)8-13(14)10-17-11-15(4-5-15)6-7-18/h2-3,8,17-18H,4-7,10-11H2,1H3
InChIKeyIVDBFIULJODHBO-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.82
Rot. Bonds7

About 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile

3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile (PubChem CID 114756535) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile.

Molecular Properties

Compound Name3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
PubChem CID114756535
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile
SMILESCOc1ccc(C#N)cc1CNCC1(CCO)CC1
InChIInChI=1S/C15H20N2O2/c1-19-14-3-2-12(9-16)8-13(14)10-17-11-15(4-5-15)6-7-18/h2-3,8,17-18H,4-7,10-11H2,1H3
InChIKeyIVDBFIULJODHBO-UHFFFAOYSA-N
XLogP1.82
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-6-methoxyphenol
CID 114750189
3-[[(4-hydroxycyclohexyl)methylamino]methyl]-4-methoxybenzonitrile
CID 106133266
2-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]benzonitrile
CID 104954545
3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile
CID 103823599
4-methoxy-3-[(pent-3-ynylamino)methyl]benzonitrile
CID 116643677
2-[1-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cyclopropyl]ethanol
CID 114750274
N-[[1-(aminomethyl)cyclopropyl]methyl]-1-(5-fluoro-2-methoxyphenyl)methanamine
CID 115244075
4-methoxy-3-[(2,3,3-trimethylbutylamino)methyl]benzonitrile
CID 83143462
[1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclohexyl]methanol
CID 115683825
4-methoxy-3-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]benzonitrile
CID 106045654
3-[(5-cyano-2-methoxyphenyl)methylamino]-2,2-dimethylpropanamide
CID 106276677
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2-(2-methoxy-5-methylphenyl)acetamide
CID 114751337

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile?
The IUPAC name of 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile (CID 114756535) is 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile.
What is the SMILES notation for 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile?
The canonical SMILES for 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile is COc1ccc(C#N)cc1CNCC1(CCO)CC1.
What is the InChIKey of 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile?
The InChIKey is IVDBFIULJODHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-19-14-3-2-12(9-16)8-13(14)10-17-11-15(4-5-15)6-7-18/h2-3,8,17-18H,4-7,10-11H2,1H3.
What are the key properties of 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile?
3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile has a molecular weight of 260.34 g/mol, XLogP of 1.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-hydroxyethyl)cyclopropyl]methylamino]methyl]-4-methoxybenzonitrile is sourced from PubChem (CID 114756535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).