4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile

C11H14N2O2 — CID 171900704

IUPAC4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
SMILESCc1cc(N)cc(C(O)C(O)CC#N)c1
InChIInChI=1S/C11H14N2O2/c1-7-4-8(6-9(13)5-7)11(15)10(14)2-3-12/h4-6,10-11,14-15H,2,13H2,1H3
InChIKeyFCVWJGOIQGNYDN-UHFFFAOYSA-N
MW206.24 g/mol
LogP0.89
Rot. Bonds3

About 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile

4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171900704) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
PubChem CID171900704
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
SMILESCc1cc(N)cc(C(O)C(O)CC#N)c1
InChIInChI=1S/C11H14N2O2/c1-7-4-8(6-9(13)5-7)11(15)10(14)2-3-12/h4-6,10-11,14-15H,2,13H2,1H3
InChIKeyFCVWJGOIQGNYDN-UHFFFAOYSA-N
XLogP0.89
TPSA90.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 171901640
3,4-dihydroxy-4-(3,4,5-trimethoxyphenyl)butanenitrile
CID 171901859
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170825760
(1R,2S)-1,2-bis(3,5-dimethylphenyl)ethane-1,2-diol
CID 102316400
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790
4-(4-bromo-3-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171902029
amino-(3-amino-5-methylphenyl)methanol
CID 57041170
4-(5-amino-3-methyl-2-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900636
3,4-dihydroxy-4-(3-methoxy-4-methylphenyl)butanenitrile
CID 171900901
4-(6-chloro-5-methyl-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900665
4-[4-(4-aminophenoxy)phenyl]-3,4-dihydroxybutanenitrile
CID 171901985

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile (CID 171900704) is 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile is Cc1cc(N)cc(C(O)C(O)CC#N)c1.
What is the InChIKey of 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is FCVWJGOIQGNYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-7-4-8(6-9(13)5-7)11(15)10(14)2-3-12/h4-6,10-11,14-15H,2,13H2,1H3.
What are the key properties of 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile?
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 206.24 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171900704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).