2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide

C14H14ClN3O2 — CID 3645295

IUPAC2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N(CC#N)CC#N
InChIInChI=1S/C14H14ClN3O2/c1-14(2,13(19)18(9-7-16)10-8-17)20-12-5-3-11(15)4-6-12/h3-6H,9-10H2,1-2H3
InChIKeyYOUNMSLCEIQDAP-UHFFFAOYSA-N
MW291.74 g/mol
LogP2.37
Rot. Bonds5

About 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide

2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide (PubChem CID 3645295) has the molecular formula C14H14ClN3O2 and a molecular weight of 291.74 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide
PubChem CID3645295
Molecular FormulaC14H14ClN3O2
Molecular Weight291.74 g/mol
Exact Mass291.08
IUPAC Name2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N(CC#N)CC#N
InChIInChI=1S/C14H14ClN3O2/c1-14(2,13(19)18(9-7-16)10-8-17)20-12-5-3-11(15)4-6-12/h3-6H,9-10H2,1-2H3
InChIKeyYOUNMSLCEIQDAP-UHFFFAOYSA-N
XLogP2.37
TPSA77.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(cyclopentylmethyl)-N,2-dimethylpropanamide
CID 60603240
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
CID 131878857
CID 131878857
2-(4-chlorophenoxy)-2-methylpropanoate
CID 6918953
2-(4-chlorophenoxy)-N-(2-hydroxyethyl)-2-methyl-N-propan-2-ylpropanamide
CID 43573477
2-[4-(4-chlorobenzoyl)phenoxy]-N-(2,3-dihydroxypropyl)-N-ethyl-2-methylpropanamide
CID 154991211
1-chloro-4-(3-ethoxy-2-methylbut-3-en-2-yl)oxybenzene
CID 118144711
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
S-sulfanyl 2-(4-chlorophenoxy)-2-methylpropanethioate
CID 123279621
2-(4-chlorophenoxy)-N-[(2-fluorophenyl)methyl]-N,2-dimethylpropanamide
CID 52892039
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
2-(4-chlorophenoxy)-N-[(4-cyanophenyl)methyl]-2-methylpropanamide
CID 134035338

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide?
The IUPAC name of 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide (CID 3645295) is 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide is CC(C)(Oc1ccc(Cl)cc1)C(=O)N(CC#N)CC#N.
What is the InChIKey of 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide?
The InChIKey is YOUNMSLCEIQDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2/c1-14(2,13(19)18(9-7-16)10-8-17)20-12-5-3-11(15)4-6-12/h3-6H,9-10H2,1-2H3.
What are the key properties of 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide?
2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide has a molecular weight of 291.74 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N,N-bis(cyanomethyl)-2-methylpropanamide is sourced from PubChem (CID 3645295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).