3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile

C11H13BrN2 — CID 130778513

IUPAC3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile
SMILESCC(C)[C@H](N)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H13BrN2/c1-7(2)11(14)9-3-8(6-13)4-10(12)5-9/h3-5,7,11H,14H2,1-2H3/t11-/m0/s1
InChIKeyHTFQBIBOHHTLBD-NSHDSACASA-N
MW253.14 g/mol
LogP2.98
Rot. Bonds2

About 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile

3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile (PubChem CID 130778513) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile
PubChem CID130778513
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile
SMILESCC(C)[C@H](N)c1cc(Br)cc(C#N)c1
InChIInChI=1S/C11H13BrN2/c1-7(2)11(14)9-3-8(6-13)4-10(12)5-9/h3-5,7,11H,14H2,1-2H3/t11-/m0/s1
InChIKeyHTFQBIBOHHTLBD-NSHDSACASA-N
XLogP2.98
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1S,2S)-1-amino-2-hydroxypropyl]-5-bromobenzonitrile
CID 131067945
3-[(1S)-1-amino-2-methoxyethyl]-5-bromobenzonitrile
CID 131081660
3-bromo-5-[2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130041432
(1S,2R)-1-amino-1-(3,5-dibromophenyl)-3-methylbutan-2-ol
CID 171270900
3-bromo-5-[methyl(3-methylbutan-2-yl)amino]benzonitrile
CID 102815417
3-bromo-5-[1-(4-chlorophenyl)ethylamino]benzonitrile
CID 102815733
1-(3,5-dibromophenyl)ethanamine
CID 23147757
3-bromo-5-(2-methylpropoxy)benzonitrile
CID 102817718
3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile
CID 102815675
(1S)-1-(3,5-dibromophenyl)ethanamine;hydrochloride
CID 171233549
(3-bromo-5-cyanophenyl)-methyl-oxoazanium
CID 123371182
4-amino-3,5-di(propan-2-yl)benzonitrile;4-bromo-3,5-di(propan-2-yl)benzonitrile
CID 163443828

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile?
The IUPAC name of 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile (CID 130778513) is 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile?
The canonical SMILES for 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile is CC(C)[C@H](N)c1cc(Br)cc(C#N)c1.
What is the InChIKey of 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile?
The InChIKey is HTFQBIBOHHTLBD-NSHDSACASA-N. The full InChI is InChI=1S/C11H13BrN2/c1-7(2)11(14)9-3-8(6-13)4-10(12)5-9/h3-5,7,11H,14H2,1-2H3/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile?
3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile has a molecular weight of 253.14 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2-methylpropyl]-5-bromobenzonitrile is sourced from PubChem (CID 130778513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).