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

C16H21FN2O2 — CID 110028596

IUPAC4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
SMILESCC(NCC(O)COCC1CC1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H21FN2O2/c1-11(15-5-4-13(7-18)6-16(15)17)19-8-14(20)10-21-9-12-2-3-12/h4-6,11-12,14,19-20H,2-3,8-10H2,1H3
InChIKeyLUWYOVBOIFGQQH-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.14
Rot. Bonds8

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

4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile (PubChem CID 110028596) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
PubChem CID110028596
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
SMILESCC(NCC(O)COCC1CC1)c1ccc(C#N)cc1F
InChIInChI=1S/C16H21FN2O2/c1-11(15-5-4-13(7-18)6-16(15)17)19-8-14(20)10-21-9-12-2-3-12/h4-6,11-12,14,19-20H,2-3,8-10H2,1H3
InChIKeyLUWYOVBOIFGQQH-UHFFFAOYSA-N
XLogP2.14
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 60760036
3-fluoro-4-[1-[[3-(4-fluorophenoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 110028593
3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile
CID 62103379
3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile
CID 103865872
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
1-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-3-(2-methylpropoxy)propan-2-ol
CID 81379953
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
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
1-(4-cyanophenyl)-3-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 94798536
4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028645

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile (CID 110028596) is 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile is CC(NCC(O)COCC1CC1)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile?
The InChIKey is LUWYOVBOIFGQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-11(15-5-4-13(7-18)6-16(15)17)19-8-14(20)10-21-9-12-2-3-12/h4-6,11-12,14,19-20H,2-3,8-10H2,1H3.
What are the key properties of 4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile?
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile has a molecular weight of 292.35 g/mol, XLogP of 2.14, 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]-3-fluorobenzonitrile is sourced from PubChem (CID 110028596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).