methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate

C12H16N2O3 — CID 91941877

IUPACmethyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate
SMILESCOC(=O)NN=C(C)CCc1ccc(O)cc1
InChIInChI=1S/C12H16N2O3/c1-9(13-14-12(16)17-2)3-4-10-5-7-11(15)8-6-10/h5-8,15H,3-4H2,1-2H3,(H,14,16)
InChIKeyDAXMJNQDVZRKAL-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.06
Rot. Bonds4

About methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate

methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate (PubChem CID 91941877) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate
PubChem CID91941877
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Namemethyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate
SMILESCOC(=O)NN=C(C)CCc1ccc(O)cc1
InChIInChI=1S/C12H16N2O3/c1-9(13-14-12(16)17-2)3-4-10-5-7-11(15)8-6-10/h5-8,15H,3-4H2,1-2H3,(H,14,16)
InChIKeyDAXMJNQDVZRKAL-UHFFFAOYSA-N
XLogP2.06
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(Z)-4-phenylbutan-2-ylideneamino]carbamate
CID 9075450
4-(diethylamino)-N-[(Z)-4-(4-hydroxyphenyl)butan-2-ylideneamino]benzamide
CID 6047951
4-[(2Z)-2-[4-(4-hydroxyphenyl)butan-2-ylidene]hydrazinyl]benzoate
CID 9013348
methyl N-[1-(4-propylphenyl)ethylideneamino]carbamate
CID 5002814
methyl N-[(E)-(1-fluoro-4-phenylbutan-2-ylidene)amino]carbamate
CID 71813214
methyl N-(5-methylhexan-2-ylideneamino)carbamate
CID 131853337
N'-[(Z)-4-phenylbutan-2-ylideneamino]oxamide
CID 9120882
3,4-dimethoxy-N-[(Z)-4-phenylbutan-2-ylideneamino]benzamide
CID 9232703
1-[(E)-4-(4-hydroxy-3-methoxyphenyl)butan-2-ylideneamino]-3-phenylurea
CID 139088473
methyl N-[2-(4-hydroxyphenyl)ethylsulfamoyl]carbamate
CID 114463964
3-(4-hydroxyphenyl)-1-(4-methoxyphenyl)propan-1-one
CID 23345320
N-[(Z)-4-(4-methoxyphenyl)butan-2-ylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463632

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate?
The IUPAC name of methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate (CID 91941877) is methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate.
What is the SMILES notation for methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate?
The canonical SMILES for methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate is COC(=O)NN=C(C)CCc1ccc(O)cc1.
What is the InChIKey of methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate?
The InChIKey is DAXMJNQDVZRKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9(13-14-12(16)17-2)3-4-10-5-7-11(15)8-6-10/h5-8,15H,3-4H2,1-2H3,(H,14,16).
What are the key properties of methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate?
methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate has a molecular weight of 236.27 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(4-hydroxyphenyl)butan-2-ylideneamino]carbamate is sourced from PubChem (CID 91941877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).