N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide

C16H23NO — CID 72880913

IUPACN-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1cccc(/C=C/C(C)(C)C)c1
InChIInChI=1S/C16H23NO/c1-5-15(18)17-12-14-8-6-7-13(11-14)9-10-16(2,3)4/h6-11H,5,12H2,1-4H3,(H,17,18)/b10-9+
InChIKeyWEBWKNTVYUYLLO-MDZDMXLPSA-N
MW245.37 g/mol
LogP3.77
Rot. Bonds4

About N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide

N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide (PubChem CID 72880913) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide
PubChem CID72880913
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC NameN-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1cccc(/C=C/C(C)(C)C)c1
InChIInChI=1S/C16H23NO/c1-5-15(18)17-12-14-8-6-7-13(11-14)9-10-16(2,3)4/h6-11H,5,12H2,1-4H3,(H,17,18)/b10-9+
InChIKeyWEBWKNTVYUYLLO-MDZDMXLPSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(propanoylamino)methyl]benzoic acid
CID 20745849
N-[(3-chlorophenyl)methyl]propanamide
CID 17071125
4-[(E)-3,3-dimethylbut-1-enyl]-N-[(3-fluorophenyl)methyl]benzamide
CID 59811458
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
3-[(propanoylamino)methyl]benzamide
CID 32636451
3-[3-[(4,4,4-trifluorobutanoylamino)methyl]phenyl]prop-2-enoic acid
CID 77099530
N-benzyl-4-(3,3-dimethylbut-1-enyl)benzamide
CID 85424416
tert-butyl N-[[3-(3-hydroxyprop-1-enyl)phenyl]methyl]carbamate
CID 169454210
ethyl (E)-3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]prop-2-enoate
CID 59362824
1-[(3-chlorophenyl)methyl]-3-[(E)-3,3-dimethylbut-1-enyl]urea
CID 108911577
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
ethyl 4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]but-3-enoate
CID 170797134

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide?
The IUPAC name of N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide (CID 72880913) is N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide is CCC(=O)NCc1cccc(/C=C/C(C)(C)C)c1.
What is the InChIKey of N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide?
The InChIKey is WEBWKNTVYUYLLO-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H23NO/c1-5-15(18)17-12-14-8-6-7-13(11-14)9-10-16(2,3)4/h6-11H,5,12H2,1-4H3,(H,17,18)/b10-9+.
What are the key properties of N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide?
N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide has a molecular weight of 245.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(E)-3,3-dimethylbut-1-enyl]phenyl]methyl]propanamide is sourced from PubChem (CID 72880913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).