4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile

C11H14N2 — CID 131037934

IUPAC4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile
SMILESCc1cc([C@@H](C)N)c(C)cc1C#N
InChIInChI=1S/C11H14N2/c1-7-5-11(9(3)13)8(2)4-10(7)6-12/h4-5,9H,13H2,1-3H3/t9-/m1/s1
InChIKeyIYWYRUPFLYEYAT-SECBINFHSA-N
MW174.25 g/mol
LogP2.19
Rot. Bonds1

About 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile

4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile (PubChem CID 131037934) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile
PubChem CID131037934
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Name4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile
SMILESCc1cc([C@@H](C)N)c(C)cc1C#N
InChIInChI=1S/C11H14N2/c1-7-5-11(9(3)13)8(2)4-10(7)6-12/h4-5,9H,13H2,1-3H3/t9-/m1/s1
InChIKeyIYWYRUPFLYEYAT-SECBINFHSA-N
XLogP2.19
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-aminoethyl)-4,5-dimethylbenzonitrile
CID 117277134
4-bromo-2,5-dimethylbenzonitrile
CID 56604249
2-[4-[(1S)-1-aminoethyl]-3-methylphenyl]-2-methylpropanenitrile
CID 58298501
1-(5-bromo-2-methylphenyl)ethanamine
CID 82647898
2-(1-aminoethyl)-5-fluorobenzonitrile
CID 103845918
(1R)-1-(4-methoxy-2,5-dimethylphenyl)ethanamine
CID 59272895
4-(1-aminoethyl)-N-tert-butyl-3-methylbenzenesulfonamide;N-tert-butyl-4-cyano-3-methylbenzenesulfonamide
CID 161132732
1-(5-bromo-4-chloro-2-methylphenyl)ethanamine
CID 84803604
4-[(1R)-1-aminoethyl]-2-chloro-5-hydroxybenzonitrile
CID 130634457
3-(1-aminoethyl)-5-fluoro-2-hydroxybenzonitrile
CID 130062616
4-[(2S)-2-aminopropyl]-2-methylbenzonitrile
CID 130648173
4-hydroxy-5-methyl-2-propan-2-ylbenzonitrile
CID 130033869

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile?
The IUPAC name of 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile (CID 131037934) is 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile?
The canonical SMILES for 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile is Cc1cc([C@@H](C)N)c(C)cc1C#N.
What is the InChIKey of 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile?
The InChIKey is IYWYRUPFLYEYAT-SECBINFHSA-N. The full InChI is InChI=1S/C11H14N2/c1-7-5-11(9(3)13)8(2)4-10(7)6-12/h4-5,9H,13H2,1-3H3/t9-/m1/s1.
What are the key properties of 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile?
4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile has a molecular weight of 174.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-aminoethyl]-2,5-dimethylbenzonitrile is sourced from PubChem (CID 131037934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).