5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile

C13H17BrN2O — CID 114893703

IUPAC5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile
SMILESCCC(CC)(CO)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C13H17BrN2O/c1-3-13(4-2,9-17)16-12-6-5-11(14)7-10(12)8-15/h5-7,16-17H,3-4,9H2,1-2H3
InChIKeyUMLLBMPWKFJPTL-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.28
Rot. Bonds5

About 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile

5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile (PubChem CID 114893703) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile
PubChem CID114893703
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile
SMILESCCC(CC)(CO)Nc1ccc(Br)cc1C#N
InChIInChI=1S/C13H17BrN2O/c1-3-13(4-2,9-17)16-12-6-5-11(14)7-10(12)8-15/h5-7,16-17H,3-4,9H2,1-2H3
InChIKeyUMLLBMPWKFJPTL-UHFFFAOYSA-N
XLogP3.28
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]benzonitrile
CID 107845679
5-bromo-2-[[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl]amino]benzonitrile
CID 82708010
5-bromo-2-(1-hydroxybutan-2-ylamino)benzonitrile
CID 114893688
2-bromo-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]benzonitrile
CID 107865829
2-(4-bromo-2-cyanoanilino)-N-(2-methylbutan-2-yl)acetamide
CID 82708770
N-(4-bromo-2-cyanophenyl)-3-(methylamino)propanamide
CID 82707862
5-bromo-2-(prop-2-ynylamino)benzonitrile
CID 82708252
2-bromo-4-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-3-fluorobenzonitrile
CID 107849539
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
2-(2-bromoanilino)-2-ethylbutan-1-ol
CID 61050046
5-bromo-2-[[(2S)-5-hydroxypentan-2-yl]amino]benzonitrile
CID 97350205
5-bromo-2-(3-methylbut-2-enylamino)benzonitrile
CID 103525231

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile?
The IUPAC name of 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile (CID 114893703) is 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile?
The canonical SMILES for 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile is CCC(CC)(CO)Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile?
The InChIKey is UMLLBMPWKFJPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-3-13(4-2,9-17)16-12-6-5-11(14)7-10(12)8-15/h5-7,16-17H,3-4,9H2,1-2H3.
What are the key properties of 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile?
5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-(hydroxymethyl)pentan-3-ylamino]benzonitrile is sourced from PubChem (CID 114893703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).