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

C14H17BrN2O2 — CID 103865872

IUPAC3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)COCC2CC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O2/c15-13-5-11(6-16)3-4-14(13)17-7-12(18)9-19-8-10-1-2-10/h3-5,10,12,17-18H,1-2,7-9H2
InChIKeyJDELCMDNKDARJS-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.52
Rot. Bonds7

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

3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile (PubChem CID 103865872) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile
PubChem CID103865872
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(O)COCC2CC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O2/c15-13-5-11(6-16)3-4-14(13)17-7-12(18)9-19-8-10-1-2-10/h3-5,10,12,17-18H,1-2,7-9H2
InChIKeyJDELCMDNKDARJS-UHFFFAOYSA-N
XLogP2.52
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]-4-methylbenzonitrile
CID 62103379
1-(5-bromo-2,4-difluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 102853501
1-(3-bromo-4-methylanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 55200974
1-(2-chloro-4-fluoroanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 60899295
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 60760036
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028596
1-(3-bromoanilino)-3-(cyclopropylmethoxy)propan-2-ol
CID 60898174
3-bromo-4-(2,3-dimethylbutylamino)benzonitrile
CID 82797095
4-[(3-ethoxy-2-hydroxypropyl)amino]-3-fluorobenzonitrile
CID 79003913
1-(4-cyanophenyl)-3-[3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 47090168
1-(4-cyanophenyl)-3-[(2S)-3-(cyclopropylmethoxy)-2-hydroxypropyl]urea
CID 94798536
1-(cyclopropylmethoxy)-3-(3,5-dimethylanilino)propan-2-ol
CID 60901833

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile?
The IUPAC name of 3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile (CID 103865872) is 3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile is N#Cc1ccc(NCC(O)COCC2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile?
The InChIKey is JDELCMDNKDARJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c15-13-5-11(6-16)3-4-14(13)17-7-12(18)9-19-8-10-1-2-10/h3-5,10,12,17-18H,1-2,7-9H2.
What are the key properties of 3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile?
3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile has a molecular weight of 325.21 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]benzonitrile is sourced from PubChem (CID 103865872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).