2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol

C38H46Cl4N6O10 — CID 157480582

IUPAC2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol
SMILESCOc1cc(OCC#N)c(Cl)cc1N.COc1cc(OCCCC#N)c(Cl)cc1N.COc1cc(OCCO)c(Cl)cc1N.COc1cc(OCCO)c(N)cc1Cl
InChIInChI=1S/C11H13ClN2O2.C9H9ClN2O2.2C9H12ClNO3/c1-15-11-7-10(8(12)6-9(11)14)16-5-3-2-4-13;1-13-9-5-8(14-3-2-11)6(10)4-7(9)12;1-13-9-5-8(14-3-2-12)6(10)4-7(9)11;1-13-8-5-9(14-3-2-12)7(11)4-6(8)10/h6-7H,2-3,5,14H2,1H3;4-5H,3,12H2,1H3;2*4-5,12H,2-3,11H2,1H3
InChIKeyBWCNQGXHIDMQSR-UHFFFAOYSA-N
MW888.63 g/mol
LogP7.05
Rot. Bonds16

About 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol

2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol (PubChem CID 157480582) has the molecular formula C38H46Cl4N6O10 and a molecular weight of 888.63 g/mol. Its IUPAC name is 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol.

Molecular Properties

Compound Name2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol
PubChem CID157480582
Molecular FormulaC38H46Cl4N6O10
Molecular Weight888.63 g/mol
Exact Mass886.20
IUPAC Name2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol
SMILESCOc1cc(OCC#N)c(Cl)cc1N.COc1cc(OCCCC#N)c(Cl)cc1N.COc1cc(OCCO)c(Cl)cc1N.COc1cc(OCCO)c(N)cc1Cl
InChIInChI=1S/C11H13ClN2O2.C9H9ClN2O2.2C9H12ClNO3/c1-15-11-7-10(8(12)6-9(11)14)16-5-3-2-4-13;1-13-9-5-8(14-3-2-11)6(10)4-7(9)12;1-13-9-5-8(14-3-2-12)6(10)4-7(9)11;1-13-8-5-9(14-3-2-12)7(11)4-6(8)10/h6-7H,2-3,5,14H2,1H3;4-5H,3,12H2,1H3;2*4-5,12H,2-3,11H2,1H3
InChIKeyBWCNQGXHIDMQSR-UHFFFAOYSA-N
XLogP7.05
TPSA265.96 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500888.63
LogP ≤ 57.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol?
The IUPAC name of 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol (CID 157480582) is 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol.
What is the SMILES notation for 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol?
The canonical SMILES for 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol is COc1cc(OCC#N)c(Cl)cc1N.COc1cc(OCCCC#N)c(Cl)cc1N.COc1cc(OCCO)c(Cl)cc1N.COc1cc(OCCO)c(N)cc1Cl.
What is the InChIKey of 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol?
The InChIKey is BWCNQGXHIDMQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2.C9H9ClN2O2.2C9H12ClNO3/c1-15-11-7-10(8(12)6-9(11)14)16-5-3-2-4-13;1-13-9-5-8(14-3-2-11)6(10)4-7(9)12;1-13-9-5-8(14-3-2-12)6(10)4-7(9)11;1-13-8-5-9(14-3-2-12)7(11)4-6(8)10/h6-7H,2-3,5,14H2,1H3;4-5H,3,12H2,1H3;2*4-5,12H,2-3,11H2,1H3.
What are the key properties of 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol?
2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol has a molecular weight of 888.63 g/mol, XLogP of 7.05, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-chloro-5-methoxyphenoxy)acetonitrile;4-(4-amino-2-chloro-5-methoxyphenoxy)butanenitrile;2-(2-amino-4-chloro-5-methoxyphenoxy)ethanol;2-(4-amino-2-chloro-5-methoxyphenoxy)ethanol is sourced from PubChem (CID 157480582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).