N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide

C17H24N2O2 — CID 168905738

IUPACN-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide
SMILESC=CC(=O)NC/C(=N\C)c1c(CO)cccc1C(C)CC
InChIInChI=1S/C17H24N2O2/c1-5-12(3)14-9-7-8-13(11-20)17(14)15(18-4)10-19-16(21)6-2/h6-9,12,20H,2,5,10-11H2,1,3-4H3,(H,19,21)/b18-15+
InChIKeyHADLTHUKEQYFHD-OBGWFSINSA-N
MW288.39 g/mol
LogP2.41
Rot. Bonds7

About N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide

N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide (PubChem CID 168905738) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide
PubChem CID168905738
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC NameN-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide
SMILESC=CC(=O)NC/C(=N\C)c1c(CO)cccc1C(C)CC
InChIInChI=1S/C17H24N2O2/c1-5-12(3)14-9-7-8-13(11-20)17(14)15(18-4)10-19-16(21)6-2/h6-9,12,20H,2,5,10-11H2,1,3-4H3,(H,19,21)/b18-15+
InChIKeyHADLTHUKEQYFHD-OBGWFSINSA-N
XLogP2.41
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide
CID 168906449
N-(2-butan-2-ylphenyl)prop-2-enamide
CID 60778016
N-[2-amino-2-(2-butan-2-yl-6-cyanophenyl)ethyl]prop-2-enamide
CID 168905818
N-[2-[(2S)-butan-2-yl]phenyl]-2-methylpropanamide
CID 959786
2-[(2S)-butan-2-yl]-6-ethylbenzaldehyde
CID 124562964
ethyl 2,6-di(butan-2-yl)benzoate
CID 166060027
1-(2-butan-2-ylphenyl)-3-prop-1-en-2-ylurea
CID 108910430
N-[2-(2-cyano-6-methylphenyl)-2-methyliminoethyl]prop-2-enamide;1-methyl-4-(trifluoromethoxy)benzene
CID 168906448
2-butan-2-ylphenol;formaldehyde
CID 66765994
2-(7-butan-2-yl-1-benzofuran-3-yl)acetic acid
CID 81037273
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide?
The IUPAC name of N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide (CID 168905738) is N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide is C=CC(=O)NC/C(=N\C)c1c(CO)cccc1C(C)CC.
What is the InChIKey of N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide?
The InChIKey is HADLTHUKEQYFHD-OBGWFSINSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-5-12(3)14-9-7-8-13(11-20)17(14)15(18-4)10-19-16(21)6-2/h6-9,12,20H,2,5,10-11H2,1,3-4H3,(H,19,21)/b18-15+.
What are the key properties of N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide?
N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide has a molecular weight of 288.39 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-butan-2-yl-6-(hydroxymethyl)phenyl]-2-methyliminoethyl]prop-2-enamide is sourced from PubChem (CID 168905738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).