5-[(1S)-1-aminobutyl]-2-bromobenzonitrile

C11H13BrN2 — CID 130673893

IUPAC5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
SMILESCCC[C@H](N)c1ccc(Br)c(C#N)c1
InChIInChI=1S/C11H13BrN2/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13/h4-6,11H,2-3,14H2,1H3/t11-/m0/s1
InChIKeyWYPPBQKLLBCWAI-NSHDSACASA-N
MW253.14 g/mol
LogP3.12
Rot. Bonds3

About 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile

5-[(1S)-1-aminobutyl]-2-bromobenzonitrile (PubChem CID 130673893) has the molecular formula C11H13BrN2 and a molecular weight of 253.14 g/mol. Its IUPAC name is 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile.

Molecular Properties

Compound Name5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
PubChem CID130673893
Molecular FormulaC11H13BrN2
Molecular Weight253.14 g/mol
Exact Mass252.03
IUPAC Name5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
SMILESCCC[C@H](N)c1ccc(Br)c(C#N)c1
InChIInChI=1S/C11H13BrN2/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13/h4-6,11H,2-3,14H2,1H3/t11-/m0/s1
InChIKeyWYPPBQKLLBCWAI-NSHDSACASA-N
XLogP3.12
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile
CID 131106150
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
(1S)-1-(3,4-dibromophenyl)butan-1-amine
CID 130739510
(1R)-1-(3,4-dibromophenyl)butan-1-amine
CID 130673463
5-[(1R)-1-aminobutyl]-2-bromoaniline
CID 131106140
(1S)-1-(4-bromo-3-fluorophenyl)butan-1-amine
CID 130730633
2-bromo-5-(dibromomethyl)benzonitrile
CID 134458938
1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79016413
(1R)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79021010
(1S)-1-(3-bromo-4-fluorophenyl)butan-1-amine
CID 79020953
1-[4-bromo-3-(trifluoromethyl)phenyl]butan-1-amine
CID 114982015

Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile?
The IUPAC name of 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile (CID 130673893) is 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile.
What is the SMILES notation for 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile?
The canonical SMILES for 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile is CCC[C@H](N)c1ccc(Br)c(C#N)c1.
What is the InChIKey of 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile?
The InChIKey is WYPPBQKLLBCWAI-NSHDSACASA-N. The full InChI is InChI=1S/C11H13BrN2/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13/h4-6,11H,2-3,14H2,1H3/t11-/m0/s1.
What are the key properties of 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile?
5-[(1S)-1-aminobutyl]-2-bromobenzonitrile has a molecular weight of 253.14 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-aminobutyl]-2-bromobenzonitrile is sourced from PubChem (CID 130673893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).