N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide

C15H21NO2 — CID 126687828

IUPACN-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(CC(C)(C)C)ccc1O
InChIInChI=1S/C15H21NO2/c1-5-14(18)16-10-12-8-11(6-7-13(12)17)9-15(2,3)4/h5-8,17H,1,9-10H2,2-4H3,(H,16,18)
InChIKeyGKXPAPMKOVDPKI-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.78
Rot. Bonds4

About N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide

N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide (PubChem CID 126687828) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide
PubChem CID126687828
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(CC(C)(C)C)ccc1O
InChIInChI=1S/C15H21NO2/c1-5-14(18)16-10-12-8-11(6-7-13(12)17)9-15(2,3)4/h5-8,17H,1,9-10H2,2-4H3,(H,16,18)
InChIKeyGKXPAPMKOVDPKI-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(5-ethyl-2-hydroxyphenyl)methyl]but-2-enamide
CID 163691030
2-(2-aminoethyl)-4-(2,2-dimethylpropyl)phenol
CID 117296802
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 21163605
N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 167791724
N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
4-methyl-2-[(prop-2-enoylamino)methyl]benzenesulfonic acid
CID 141126417
N-[[4-(dimethylamino)phenyl]methyl]prop-2-enamide
CID 61251310
N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]prop-2-enamide
CID 139018855
N-[(5-amino-2-hydroxyphenyl)methyl]propanamide
CID 43548596
N-[(5-benzoyl-4-hydroxy-2-methylphenyl)methyl]prop-2-enamide
CID 23404988
N-[(5-amino-2-hydroxyphenyl)methyl]-5-methylfuran-2-carboxamide
CID 43548614
2-[[4-hydroxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]-2-propan-2-yloxybutanoic acid
CID 22494120

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide (CID 126687828) is N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(CC(C)(C)C)ccc1O.
What is the InChIKey of N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide?
The InChIKey is GKXPAPMKOVDPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-14(18)16-10-12-8-11(6-7-13(12)17)9-15(2,3)4/h5-8,17H,1,9-10H2,2-4H3,(H,16,18).
What are the key properties of N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide?
N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide has a molecular weight of 247.34 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,2-dimethylpropyl)-2-hydroxyphenyl]methyl]prop-2-enamide is sourced from PubChem (CID 126687828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).