2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile

C10H11ClN2 — CID 131172920

IUPAC2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile
SMILESCC[C@@H](N)c1c(Cl)cccc1C#N
InChIInChI=1S/C10H11ClN2/c1-2-9(13)10-7(6-12)4-3-5-8(10)11/h3-5,9H,2,13H2,1H3/t9-/m1/s1
InChIKeyVPCBZONSTIBGAR-SECBINFHSA-N
MW194.66 g/mol
LogP2.62
Rot. Bonds2

About 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile

2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile (PubChem CID 131172920) has the molecular formula C10H11ClN2 and a molecular weight of 194.66 g/mol. Its IUPAC name is 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile
PubChem CID131172920
Molecular FormulaC10H11ClN2
Molecular Weight194.66 g/mol
Exact Mass194.06
IUPAC Name2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile
SMILESCC[C@@H](N)c1c(Cl)cccc1C#N
InChIInChI=1S/C10H11ClN2/c1-2-9(13)10-7(6-12)4-3-5-8(10)11/h3-5,9H,2,13H2,1H3/t9-/m1/s1
InChIKeyVPCBZONSTIBGAR-SECBINFHSA-N
XLogP2.62
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.66
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1S)-1-aminopropyl]-3-chlorophenol
CID 55254925
3-chloro-2-(1-fluoroethyl)benzonitrile
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1-(2,6-dichlorophenyl)butan-1-amine
CID 112693515
(1S)-1-(2,6-dichlorophenyl)butan-1-amine
CID 130714755
2-amino-2-(2,6-dichlorophenyl)acetonitrile;hydrochloride
CID 13352447
(1S)-1-(2,6-dichlorophenyl)butan-1-amine;hydrochloride
CID 171217430
3-chloro-2-ethylbenzonitrile;propane;toluene
CID 162114845
2-chlorobenzonitrile
CID 139060041
(1S)-1-(2,6-dichlorophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171217454
(1R)-1-(3-chloro-2,6-difluorophenyl)propan-1-amine
CID 130713439
1-(2,6-dimethylphenyl)propan-1-amine
CID 55282920

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile?
The IUPAC name of 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile (CID 131172920) is 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile.
What is the SMILES notation for 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile?
The canonical SMILES for 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile is CC[C@@H](N)c1c(Cl)cccc1C#N.
What is the InChIKey of 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile?
The InChIKey is VPCBZONSTIBGAR-SECBINFHSA-N. The full InChI is InChI=1S/C10H11ClN2/c1-2-9(13)10-7(6-12)4-3-5-8(10)11/h3-5,9H,2,13H2,1H3/t9-/m1/s1.
What are the key properties of 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile?
2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile has a molecular weight of 194.66 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminopropyl]-3-chlorobenzonitrile is sourced from PubChem (CID 131172920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).