4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile

C16H22N2O2 — CID 60760036

IUPAC4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
SMILESCC(NCC(O)COCC1CC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-12(15-6-4-13(8-17)5-7-15)18-9-16(19)11-20-10-14-2-3-14/h4-7,12,14,16,18-19H,2-3,9-11H2,1H3
InChIKeyMYONPNZVCWZJKG-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.00
Rot. Bonds8

About 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile

4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile (PubChem CID 60760036) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
PubChem CID60760036
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
SMILESCC(NCC(O)COCC1CC1)c1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O2/c1-12(15-6-4-13(8-17)5-7-15)18-9-16(19)11-20-10-14-2-3-14/h4-7,12,14,16,18-19H,2-3,9-11H2,1H3
InChIKeyMYONPNZVCWZJKG-UHFFFAOYSA-N
XLogP2.00
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028596
1-(cyclopropylmethoxy)-3-[[(1R)-1-pyridin-3-ylethyl]amino]propan-2-ol
CID 81404785
1-(4-cyanophenyl)-3-[3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 47090168
3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile
CID 62103379
1-(4-cyanophenyl)-3-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 94798536
3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 103865872
1-[1-(4-chlorophenyl)ethyl]-3-[3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 110911346
ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
CID 103240179
(2R)-1-(cyclopropylmethoxy)-3-[[(2R)-5-methylhexan-2-yl]amino]propan-2-ol
CID 95357731
4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile
CID 124600611
4-[1-[(3-hydroxy-4-methoxybutyl)amino]ethyl]benzonitrile
CID 103922135
1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 81355892

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile (CID 60760036) is 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile is CC(NCC(O)COCC1CC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile?
The InChIKey is MYONPNZVCWZJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(15-6-4-13(8-17)5-7-15)18-9-16(19)11-20-10-14-2-3-14/h4-7,12,14,16,18-19H,2-3,9-11H2,1H3.
What are the key properties of 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile?
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile has a molecular weight of 274.36 g/mol, XLogP of 2.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile is sourced from PubChem (CID 60760036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).