(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide

C14H20N2O — CID 117043311

IUPAC(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide
SMILESCOc1ccc(C(C)(C)C)cc1CN(C)C#N
InChIInChI=1S/C14H20N2O/c1-14(2,3)12-6-7-13(17-5)11(8-12)9-16(4)10-15/h6-8H,9H2,1-5H3
InChIKeyMVGVDCQJMBVQLQ-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.91
Rot. Bonds3

About (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide

(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide (PubChem CID 117043311) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide.

Molecular Properties

Compound Name(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide
PubChem CID117043311
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide
SMILESCOc1ccc(C(C)(C)C)cc1CN(C)C#N
InChIInChI=1S/C14H20N2O/c1-14(2,3)12-6-7-13(17-5)11(8-12)9-16(4)10-15/h6-8H,9H2,1-5H3
InChIKeyMVGVDCQJMBVQLQ-UHFFFAOYSA-N
XLogP2.91
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

(2,5-dimethoxy-4-methylphenyl)methyl-methylcyanamide
CID 117043361
(4-methoxy-2,3-dimethylphenyl)methyl-methylcyanamide
CID 117043360
(5-tert-butyl-2-methoxyphenyl)methanamine
CID 82075869
(5-tert-butyl-2-methoxyphenyl)methanethiol
CID 83533648
(2,5-difluoro-4-methoxyphenyl)methyl-methylcyanamide
CID 117043406
1-(5-tert-butyl-2-methoxyphenyl)-N-methoxymethanamine
CID 117320541
1-(5-tert-butyl-2-methoxyphenyl)propan-2-ol
CID 117318705
4-tert-butyl-1-methoxy-2-(methylsulfonylmethyl)benzene
CID 160796966
2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
CID 117043452
N-[2-(5-tert-butyl-2-methoxyphenyl)ethyl]-N-methylcarbamoyl bromide
CID 115194059
2-(5-tert-butyl-2-methoxy-N-methylanilino)propanenitrile
CID 115129971
N-(bromomethyl)-1-(5-tert-butyl-2-methoxyphenyl)methanamine
CID 115261853

Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide?
The IUPAC name of (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide (CID 117043311) is (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide.
What is the SMILES notation for (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide?
The canonical SMILES for (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide is COc1ccc(C(C)(C)C)cc1CN(C)C#N.
What is the InChIKey of (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide?
The InChIKey is MVGVDCQJMBVQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,3)12-6-7-13(17-5)11(8-12)9-16(4)10-15/h6-8H,9H2,1-5H3.
What are the key properties of (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide?
(5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide has a molecular weight of 232.33 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methoxyphenyl)methyl-methylcyanamide is sourced from PubChem (CID 117043311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).