4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile

C20H30N2O2 — CID 55697814

IUPAC4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)C1CCCCC1NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)18-6-4-5-7-19(18)22-13-16(23)14-24-17-10-8-15(12-21)9-11-17/h8-11,16,18-19,22-23H,4-7,13-14H2,1-3H3
InChIKeyABKJTAOFKMPXTF-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.49
Rot. Bonds6

About 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile

4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile (PubChem CID 55697814) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile
PubChem CID55697814
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile
SMILESCC(C)(C)C1CCCCC1NCC(O)COc1ccc(C#N)cc1
InChIInChI=1S/C20H30N2O2/c1-20(2,3)18-6-4-5-7-19(18)22-13-16(23)14-24-17-10-8-15(12-21)9-11-17/h8-11,16,18-19,22-23H,4-7,13-14H2,1-3H3
InChIKeyABKJTAOFKMPXTF-UHFFFAOYSA-N
XLogP3.49
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 93381192
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
(2R)-1-(cyclopentylamino)-3-[4-[(2R)-3-(cyclopentylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 7454139
4-[2-hydroxy-3-[(2-hydroxy-2-methylpropyl)amino]propoxy]benzonitrile
CID 65107302
1-(4-bromophenoxy)-3-[(2-methylcyclohexyl)amino]propan-2-ol
CID 60632582
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
CID 60904310
1-(cyclopentylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 18838017
4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548
4-[(2S)-3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 32730119
4-[(2S)-2-hydroxy-3-[(2S)-2-methylpiperidin-1-yl]propoxy]benzonitrile
CID 92983492
(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 92520942
4-[2-hydroxy-3-(4-methylpentan-2-ylamino)propoxy]benzonitrile
CID 60902011

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile (CID 55697814) is 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile is CC(C)(C)C1CCCCC1NCC(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is ABKJTAOFKMPXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-20(2,3)18-6-4-5-7-19(18)22-13-16(23)14-24-17-10-8-15(12-21)9-11-17/h8-11,16,18-19,22-23H,4-7,13-14H2,1-3H3.
What are the key properties of 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile?
4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 330.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-tert-butylcyclohexyl)amino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55697814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).