3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile

C14H17BrN2O — CID 78940580

IUPAC3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile
SMILESC[C@H](O)c1ccc(N(CCC#N)C2CC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O/c1-10(18)11-3-6-14(13(15)9-11)17(8-2-7-16)12-4-5-12/h3,6,9-10,12,18H,2,4-5,8H2,1H3/t10-/m0/s1
InChIKeyFYELTIZWWWHELG-JTQLQIEISA-N
MW309.21 g/mol
LogP3.38
Rot. Bonds5

About 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile

3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile (PubChem CID 78940580) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile
PubChem CID78940580
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile
SMILESC[C@H](O)c1ccc(N(CCC#N)C2CC2)c(Br)c1
InChIInChI=1S/C14H17BrN2O/c1-10(18)11-3-6-14(13(15)9-11)17(8-2-7-16)12-4-5-12/h3,6,9-10,12,18H,2,4-5,8H2,1H3/t10-/m0/s1
InChIKeyFYELTIZWWWHELG-JTQLQIEISA-N
XLogP3.38
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 62909901
3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol
CID 102864100
3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile
CID 62910033
3-[N-cyclopropyl-2-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940577
2-[2-bromo-N-cyclopentyl-4-(1-hydroxyethyl)anilino]acetamide
CID 62908195
(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940254
3-[(3-bromo-4-pyridinyl)-cyclopropylamino]propanenitrile
CID 104776567
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
(1R)-1-[3-bromo-4-[methyl-(4-methylcyclohexyl)amino]phenyl]ethanol
CID 63540480
(1R)-1-[3-bromo-4-[cyclopentyl(methyl)amino]phenyl]ethanol
CID 63370691
3-[N-cyclopropyl-2-[(1R)-1-hydroxypropyl]anilino]propanenitrile
CID 113358991
(1R)-1-[3-chloro-4-[cyclopropyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78940497

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile?
The IUPAC name of 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile (CID 78940580) is 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile.
What is the SMILES notation for 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile?
The canonical SMILES for 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile is C[C@H](O)c1ccc(N(CCC#N)C2CC2)c(Br)c1.
What is the InChIKey of 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile?
The InChIKey is FYELTIZWWWHELG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-10(18)11-3-6-14(13(15)9-11)17(8-2-7-16)12-4-5-12/h3,6,9-10,12,18H,2,4-5,8H2,1H3/t10-/m0/s1.
What are the key properties of 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile?
3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile has a molecular weight of 309.21 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile is sourced from PubChem (CID 78940580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).