5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile

C12H16N2O3 — CID 171881743

IUPAC5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C(O)C(O)CCN)cc1C#N
InChIInChI=1S/C12H16N2O3/c1-17-11-3-2-8(6-9(11)7-14)12(16)10(15)4-5-13/h2-3,6,10,12,15-16H,4-5,13H2,1H3
InChIKeyMGLMJQZRDFXLCZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.31
Rot. Bonds5

About 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile

5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile (PubChem CID 171881743) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
PubChem CID171881743
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile
SMILESCOc1ccc(C(O)C(O)CCN)cc1C#N
InChIInChI=1S/C12H16N2O3/c1-17-11-3-2-8(6-9(11)7-14)12(16)10(15)4-5-13/h2-3,6,10,12,15-16H,4-5,13H2,1H3
InChIKeyMGLMJQZRDFXLCZ-UHFFFAOYSA-N
XLogP0.31
TPSA99.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-cyano-4-methoxyphenyl)-3,4-dihydroxybutanamide
CID 171899660
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
4-(4-azido-1,2-dihydroxybutyl)-2-methoxybenzonitrile
CID 171879956
2-methoxy-5-pentan-3-ylbenzonitrile
CID 117291789
N-[3-(4-cyano-3-methoxyphenyl)-2,3-dihydroxypropyl]acetamide
CID 170830549
5-(2-bromo-2,2-difluoro-1-hydroxyethyl)-2-methoxybenzonitrile
CID 107140527
3-amino-3-(3-cyano-4-methoxyphenyl)propanoic acid
CID 84787331
5-(1-chloroethyl)-2-methoxybenzonitrile
CID 86111325
3-(4-amino-1,2-dihydroxybutyl)-4-hydroxy-5-methoxybenzonitrile
CID 171881939
4-amino-1-(2-methoxy-5-nitrophenyl)butane-1,2-diol
CID 171881976
benzyl N-[4-(4-cyano-3-methoxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171888916
5-(4-bromo-1,2-dihydroxybutyl)-2-fluorobenzonitrile
CID 171892016

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile?
The IUPAC name of 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile (CID 171881743) is 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile.
What is the SMILES notation for 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile?
The canonical SMILES for 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile is COc1ccc(C(O)C(O)CCN)cc1C#N.
What is the InChIKey of 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile?
The InChIKey is MGLMJQZRDFXLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-17-11-3-2-8(6-9(11)7-14)12(16)10(15)4-5-13/h2-3,6,10,12,15-16H,4-5,13H2,1H3.
What are the key properties of 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile?
5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile has a molecular weight of 236.27 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-1,2-dihydroxybutyl)-2-methoxybenzonitrile is sourced from PubChem (CID 171881743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).