3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile

C11H13ClN2 — CID 130706391

IUPAC3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile
SMILESCC(C)[C@@H](N)c1cc(C#N)ccc1Cl
InChIInChI=1S/C11H13ClN2/c1-7(2)11(14)9-5-8(6-13)3-4-10(9)12/h3-5,7,11H,14H2,1-2H3/t11-/m1/s1
InChIKeySYMKAVKYUCGOFC-LLVKDONJSA-N
MW208.69 g/mol
LogP2.87
Rot. Bonds2

About 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile

3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile (PubChem CID 130706391) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile
PubChem CID130706391
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile
SMILESCC(C)[C@@H](N)c1cc(C#N)ccc1Cl
InChIInChI=1S/C11H13ClN2/c1-7(2)11(14)9-5-8(6-13)3-4-10(9)12/h3-5,7,11H,14H2,1-2H3/t11-/m1/s1
InChIKeySYMKAVKYUCGOFC-LLVKDONJSA-N
XLogP2.87
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
4-chloro-3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzonitrile
CID 130665410
4-[5-(1-amino-2-methylpropyl)imidazol-1-yl]-3-chlorobenzonitrile
CID 107810754
2-[(1S)-1-amino-2-methylpropyl]-5-fluorobenzonitrile
CID 130703506
1-(2,5-dichlorophenyl)-2-methoxy-3-methylbutan-1-amine
CID 116719639
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
N-(2-amino-3-methylbutyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704916
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
3-amino-N-(2-chloro-5-cyanophenyl)-2-methylbutanamide
CID 113416373
4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
CID 171874110
4-chloro-3-iodobenzonitrile
CID 16659396
(1S,2R)-1-amino-1-(5-bromo-2-chlorophenyl)propan-2-ol
CID 130649262

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile?
The IUPAC name of 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile (CID 130706391) is 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile.
What is the SMILES notation for 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile?
The canonical SMILES for 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile is CC(C)[C@@H](N)c1cc(C#N)ccc1Cl.
What is the InChIKey of 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile?
The InChIKey is SYMKAVKYUCGOFC-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13ClN2/c1-7(2)11(14)9-5-8(6-13)3-4-10(9)12/h3-5,7,11H,14H2,1-2H3/t11-/m1/s1.
What are the key properties of 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile?
3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile has a molecular weight of 208.69 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-amino-2-methylpropyl]-4-chlorobenzonitrile is sourced from PubChem (CID 130706391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).