4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile

C15H22N2O3 — CID 21421199

IUPAC4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-15(2,3)17-9-12(18)10-20-13-6-5-11(8-16)7-14(13)19-4/h5-7,12,17-18H,9-10H2,1-4H3
InChIKeyAWJASUNSCDGESW-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.69
Rot. Bonds6

About 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile

4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile (PubChem CID 21421199) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
PubChem CID21421199
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1OCC(O)CNC(C)(C)C
InChIInChI=1S/C15H22N2O3/c1-15(2,3)17-9-12(18)10-20-13-6-5-11(8-16)7-14(13)19-4/h5-7,12,17-18H,9-10H2,1-4H3
InChIKeyAWJASUNSCDGESW-UHFFFAOYSA-N
XLogP1.69
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-methoxybenzonitrile
CID 43166080
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
3-[3-(tert-butylamino)-2-hydroxypropoxy]-5-methoxybenzonitrile
CID 103566629
1-(tert-butylamino)-3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propan-2-ol;oxalic acid
CID 24905848
1-(tert-butylamino)-3-[4-tert-butyl-2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 21490518
2-[(2R)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile;hydrochloride
CID 76967522
3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
CID 107657480
4-(2-bromo-3,3,3-trifluoropropoxy)-3-methoxybenzonitrile
CID 64758305
4-[[3-(2-ethoxyethoxy)-2-hydroxypropyl]amino]-3-methoxybenzonitrile
CID 104848700
4-[2-(2-fluorophenyl)-2-hydroxyethoxy]-3-methoxybenzonitrile
CID 110885092
(2R)-1-(tert-butylamino)-3-(4-chloro-2-methylphenoxy)propan-2-ol
CID 959161

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile (CID 21421199) is 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1OCC(O)CNC(C)(C)C.
What is the InChIKey of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile?
The InChIKey is AWJASUNSCDGESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)17-9-12(18)10-20-13-6-5-11(8-16)7-14(13)19-4/h5-7,12,17-18H,9-10H2,1-4H3.
What are the key properties of 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile?
4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile has a molecular weight of 278.35 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 21421199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).