3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile

C16H15BrN2O — CID 62103746

IUPAC3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC(O)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O/c1-11-5-6-12(9-18)7-15(11)19-10-16(20)13-3-2-4-14(17)8-13/h2-8,16,19-20H,10H2,1H3
InChIKeyBTSIAGWATBCJRD-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.77
Rot. Bonds4

About 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile

3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile (PubChem CID 62103746) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
PubChem CID62103746
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1NCC(O)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2O/c1-11-5-6-12(9-18)7-15(11)19-10-16(20)13-3-2-4-14(17)8-13/h2-8,16,19-20H,10H2,1H3
InChIKeyBTSIAGWATBCJRD-UHFFFAOYSA-N
XLogP3.77
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile
CID 107807867
3-[[2-(3,4-difluorophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62104481
3-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-4-methylbenzonitrile
CID 62104480
2-(5-bromo-2-methylanilino)-1-(3-methoxyphenyl)ethanol
CID 81135103
1-(3-bromophenyl)-2-(4-fluoro-2-methylanilino)ethanol
CID 60900314
1-(3-bromophenyl)-2-(4-methoxy-2-methylanilino)ethanol
CID 62871336
3-[(3-hydroxy-2-methylpropyl)amino]-4-methylbenzonitrile
CID 115872017
3-[(5-bromo-2-methylanilino)methyl]benzonitrile
CID 43729513
(1R)-1-(3-bromophenyl)-2-(methylamino)ethanol
CID 39247726
1-(3-bromophenyl)-2-(2-methoxy-5-methylanilino)ethanol
CID 60898693
4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
CID 63334074
4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107798011

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile?
The IUPAC name of 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile (CID 62103746) is 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile.
What is the SMILES notation for 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile?
The canonical SMILES for 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile is Cc1ccc(C#N)cc1NCC(O)c1cccc(Br)c1.
What is the InChIKey of 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile?
The InChIKey is BTSIAGWATBCJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11-5-6-12(9-18)7-15(11)19-10-16(20)13-3-2-4-14(17)8-13/h2-8,16,19-20H,10H2,1H3.
What are the key properties of 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile?
3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile has a molecular weight of 331.21 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile is sourced from PubChem (CID 62103746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).