4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile

C19H21BrN2O3 — CID 9166143

IUPAC4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile
SMILESCN(CCOc1ccc(Br)cc1)C[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C19H21BrN2O3/c1-22(10-11-24-18-8-4-16(20)5-9-18)13-17(23)14-25-19-6-2-15(12-21)3-7-19/h2-9,17,23H,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyYTPFRDGVDWSSNF-KRWDZBQOSA-N
MW405.29 g/mol
LogP3.07
Rot. Bonds9

About 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile

4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile (PubChem CID 9166143) has the molecular formula C19H21BrN2O3 and a molecular weight of 405.29 g/mol. Its IUPAC name is 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile
PubChem CID9166143
Molecular FormulaC19H21BrN2O3
Molecular Weight405.29 g/mol
Exact Mass404.07
IUPAC Name4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile
SMILESCN(CCOc1ccc(Br)cc1)C[C@H](O)COc1ccc(C#N)cc1
InChIInChI=1S/C19H21BrN2O3/c1-22(10-11-24-18-8-4-16(20)5-9-18)13-17(23)14-25-19-6-2-15(12-21)3-7-19/h2-9,17,23H,10-11,13-14H2,1H3/t17-/m0/s1
InChIKeyYTPFRDGVDWSSNF-KRWDZBQOSA-N
XLogP3.07
TPSA65.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-hydroxy-3-[methyl(propyl)amino]propoxy]benzonitrile
CID 43289032
1-(4-bromophenoxy)-3-[2-methoxyethyl(methyl)amino]propan-2-ol
CID 110899766
4-[2-hydroxy-3-[5-hydroxypentyl(methyl)amino]propoxy]benzonitrile
CID 107199656
4-[2-hydroxy-3-[methyl-[(4-methylphenyl)methyl]amino]propoxy]benzonitrile
CID 51160351
1-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-(4-phenylphenoxy)propan-2-ol
CID 18278682
1-[2-hydroxyethyl(methyl)amino]-3-[4-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propoxy]phenoxy]propan-2-ol
CID 3638612
1-(4-bromophenoxy)-3-[(2-cyclopropyl-2-hydroxyethyl)-methylamino]propan-2-ol
CID 111858683
4-[3-[(2-fluorophenyl)methyl-methylamino]-2-hydroxypropoxy]benzonitrile
CID 51160367
1-[2-(4-aminophenoxy)ethyl-methylamino]-3-methoxypropan-2-ol
CID 54994996
4-(3-bromo-2-hydroxypropoxy)benzonitrile
CID 100978622
(2R)-1-(4-bromophenoxy)-3-(diethylamino)propan-2-ol
CID 26961688
4-[3-[cyclohexyl(methyl)amino]-2-hydroxypropoxy]benzonitrile
CID 43213548

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile (CID 9166143) is 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile is CN(CCOc1ccc(Br)cc1)C[C@H](O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile?
The InChIKey is YTPFRDGVDWSSNF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21BrN2O3/c1-22(10-11-24-18-8-4-16(20)5-9-18)13-17(23)14-25-19-6-2-15(12-21)3-7-19/h2-9,17,23H,10-11,13-14H2,1H3/t17-/m0/s1.
What are the key properties of 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile?
4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile has a molecular weight of 405.29 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-3-[2-(4-bromophenoxy)ethyl-methylamino]-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 9166143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).