4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride

C18H27ClN2O2 — CID 158966364

IUPAC4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1OCC(O)CNC1(C)CCCCC1.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-14-10-15(11-19)6-7-17(14)22-13-16(21)12-20-18(2)8-4-3-5-9-18;/h6-7,10,16,20-21H,3-5,8-9,12-13H2,1-2H3;1H
InChIKeyJNGGZQKHBCIQEF-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.34
Rot. Bonds6

About 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride

4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride (PubChem CID 158966364) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride
PubChem CID158966364
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride
SMILESCc1cc(C#N)ccc1OCC(O)CNC1(C)CCCCC1.Cl
InChIInChI=1S/C18H26N2O2.ClH/c1-14-10-15(11-19)6-7-17(14)22-13-16(21)12-20-18(2)8-4-3-5-9-18;/h6-7,10,16,20-21H,3-5,8-9,12-13H2,1-2H3;1H
InChIKeyJNGGZQKHBCIQEF-UHFFFAOYSA-N
XLogP3.34
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
CID 107657480
3-methyl-4-[[(1-methylcyclohexyl)amino]methyl]benzonitrile
CID 114480166
4-[1-hydroxy-2-[(1-methylcyclopentyl)amino]ethyl]benzonitrile
CID 61366179
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
1-(2,5-dimethylphenoxy)-3-[[1-(hydroxymethyl)cyclopentyl]amino]propan-2-ol
CID 62517402
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile
CID 43166080
3-methyl-4-[[(1-methylcyclobutyl)amino]methyl]benzonitrile
CID 114480814
1-(2-methoxyphenoxy)-3-[(1-methylcyclopropyl)amino]propan-2-ol
CID 113485421
1-[[4-[2-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propan-2-yl]-1-methylcyclohexyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 70641431
3-methyl-4-[2-(propan-2-ylamino)ethoxy]benzonitrile
CID 62347454
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
CID 21421199
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride?
The IUPAC name of 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride (CID 158966364) is 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride.
What is the SMILES notation for 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride?
The canonical SMILES for 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride is Cc1cc(C#N)ccc1OCC(O)CNC1(C)CCCCC1.Cl.
What is the InChIKey of 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride?
The InChIKey is JNGGZQKHBCIQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-14-10-15(11-19)6-7-17(14)22-13-16(21)12-20-18(2)8-4-3-5-9-18;/h6-7,10,16,20-21H,3-5,8-9,12-13H2,1-2H3;1H.
What are the key properties of 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride?
4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride has a molecular weight of 338.88 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(1-methylcyclohexyl)amino]propoxy]-3-methylbenzonitrile;hydrochloride is sourced from PubChem (CID 158966364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).