5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile

C11H13ClN2 — CID 131106150

IUPAC5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile
SMILESCCC[C@@H](N)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H13ClN2/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13/h4-6,11H,2-3,14H2,1H3/t11-/m1/s1
InChIKeyBDFPCBCTDQCVNQ-LLVKDONJSA-N
MW208.69 g/mol
LogP3.01
Rot. Bonds3

About 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile

5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile (PubChem CID 131106150) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile
PubChem CID131106150
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile
SMILESCCC[C@@H](N)c1ccc(Cl)c(C#N)c1
InChIInChI=1S/C11H13ClN2/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13/h4-6,11H,2-3,14H2,1H3/t11-/m1/s1
InChIKeyBDFPCBCTDQCVNQ-LLVKDONJSA-N
XLogP3.01
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1S)-1-aminobutyl]-2-bromobenzonitrile
CID 130673893
5-(1-aminobutyl)-2-fluorobenzonitrile
CID 55295759
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
methyl (3R)-3-amino-3-(4-chloro-3-cyanophenyl)propanoate
CID 170906245
(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]butan-1-amine;hydrochloride
CID 171207635
(1S)-1-(4-chloro-3-methylphenyl)pentan-1-amine
CID 171231485
(4R)-4-amino-4-(3,4-dichlorophenyl)butanenitrile
CID 86705554
(1R)-1-(4-propan-2-ylphenyl)butan-1-amine
CID 78960974
(1S)-1-(3-bromo-4-chlorophenyl)pentan-1-amine
CID 171222556
5-[(1R)-1-amino-4-methylpentyl]-2-fluorobenzonitrile;hydrochloride
CID 171210993
1-(3,4-dichlorophenyl)-4-methylpent-4-en-1-amine
CID 114475615
(1R)-1-(4-propan-2-ylphenyl)butan-1-amine;hydrochloride
CID 171200402

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile?
The IUPAC name of 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile (CID 131106150) is 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile.
What is the SMILES notation for 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile?
The canonical SMILES for 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile is CCC[C@@H](N)c1ccc(Cl)c(C#N)c1.
What is the InChIKey of 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile?
The InChIKey is BDFPCBCTDQCVNQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13ClN2/c1-2-3-11(14)8-4-5-10(12)9(6-8)7-13/h4-6,11H,2-3,14H2,1H3/t11-/m1/s1.
What are the key properties of 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile?
5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile has a molecular weight of 208.69 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-aminobutyl]-2-chlorobenzonitrile is sourced from PubChem (CID 131106150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).