2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile

C12H15BrN2O — CID 102946884

IUPAC2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(Br)ccc1[C@@H](C)N
InChIInChI=1S/C12H15BrN2O/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,8,10H,3,15H2,1-2H3/t8-,10?/m1/s1
InChIKeyXDKDEAYDLMJQCG-HNHGDDPOSA-N
MW283.17 g/mol
LogP3.15
Rot. Bonds4

About 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile

2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile (PubChem CID 102946884) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile.

Molecular Properties

Compound Name2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile
PubChem CID102946884
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile
SMILESCCC(C#N)Oc1cc(Br)ccc1[C@@H](C)N
InChIInChI=1S/C12H15BrN2O/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,8,10H,3,15H2,1-2H3/t8-,10?/m1/s1
InChIKeyXDKDEAYDLMJQCG-HNHGDDPOSA-N
XLogP3.15
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[5-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]butanenitrile
CID 102948824
(1R)-1-(4-bromo-2-pentan-3-yloxyphenyl)ethanamine
CID 102946639
2-(4-amino-5-methyl-2-propan-2-ylphenoxy)butanenitrile
CID 65217300
1-[4-bromo-2-(ethoxymethoxy)phenyl]ethanamine
CID 102946236
2-[5-fluoro-2-(1-hydroxyethyl)phenoxy]butanenitrile
CID 63067853
2-[2-[(1S)-1-aminoethyl]-5-bromophenoxy]pentanoic acid
CID 102947307
1-(4-bromo-2-prop-2-enoxyphenyl)ethanamine
CID 102946292
1-[4-bromo-2-(2-fluoroethoxy)phenyl]ethanamine
CID 102946431
(1R)-1-(4-bromo-2-heptoxyphenyl)ethanamine
CID 102946514
(1S)-1-(5-bromo-2-propan-2-yloxyphenyl)ethanamine
CID 78936916
3-[5-bromo-2-(1-cyanopropoxy)phenyl]prop-2-enoic acid
CID 76915946
(1R)-1-[4-bromo-2-(2,2,2-trifluoroethoxy)phenyl]ethanamine
CID 102946643

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile?
The IUPAC name of 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile (CID 102946884) is 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile.
What is the SMILES notation for 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile?
The canonical SMILES for 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile is CCC(C#N)Oc1cc(Br)ccc1[C@@H](C)N.
What is the InChIKey of 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile?
The InChIKey is XDKDEAYDLMJQCG-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-3-10(7-14)16-12-6-9(13)4-5-11(12)8(2)15/h4-6,8,10H,3,15H2,1-2H3/t8-,10?/m1/s1.
What are the key properties of 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile?
2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile has a molecular weight of 283.17 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1-aminoethyl]-5-bromophenoxy]butanenitrile is sourced from PubChem (CID 102946884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).