1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide

C13H16N2O2 — CID 115172833

IUPAC1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide
SMILESCOc1cccc(C(C)(C)CNC(=O)C#N)c1
InChIInChI=1S/C13H16N2O2/c1-13(2,9-15-12(16)8-14)10-5-4-6-11(7-10)17-3/h4-7H,9H2,1-3H3,(H,15,16)
InChIKeyXRSKMROYXNMTTG-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.61
Rot. Bonds4

About 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide

1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide (PubChem CID 115172833) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide.

Molecular Properties

Compound Name1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide
PubChem CID115172833
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide
SMILESCOc1cccc(C(C)(C)CNC(=O)C#N)c1
InChIInChI=1S/C13H16N2O2/c1-13(2,9-15-12(16)8-14)10-5-4-6-11(7-10)17-3/h4-7H,9H2,1-3H3,(H,15,16)
InChIKeyXRSKMROYXNMTTG-UHFFFAOYSA-N
XLogP1.61
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-methoxyphenyl)-2-methylpropyl]carbamothioic S-acid
CID 115170588
3-amino-N-[2-(3-methoxyphenyl)-2-methylpropyl]butanamide;hydrochloride
CID 120873398
1-cyano-N-[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]formamide
CID 115172758
1-cyano-N-[2-(2,3-dihydro-1H-inden-5-yl)-2-methylpropyl]formamide
CID 115172769
1-cyano-N-[2-methyl-2-(4-propylphenyl)propyl]formamide
CID 115172771
3-N-[2-(3-methoxyphenyl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115135089
2-(3-methoxyphenyl)-2-methylpropanedioic acid
CID 83536911
2-(3-methoxyphenyl)-2-methylpropan-1-amine;hydrochloride
CID 67605594
3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile
CID 79130927
N'-[2-(3-methoxyphenyl)-2-methylpropyl]-2-methylpropane-1,3-diamine
CID 115198963
N'-[2-(3-methoxyphenyl)-2-methylpropyl]butane-1,4-diamine
CID 115201631
2-bromo-2-(3-methoxyphenyl)propanoic acid
CID 19795685

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide?
The IUPAC name of 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide (CID 115172833) is 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide.
What is the SMILES notation for 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide?
The canonical SMILES for 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide is COc1cccc(C(C)(C)CNC(=O)C#N)c1.
What is the InChIKey of 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide?
The InChIKey is XRSKMROYXNMTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,9-15-12(16)8-14)10-5-4-6-11(7-10)17-3/h4-7H,9H2,1-3H3,(H,15,16).
What are the key properties of 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide?
1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide has a molecular weight of 232.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[2-(3-methoxyphenyl)-2-methylpropyl]formamide is sourced from PubChem (CID 115172833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).