N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline

C20H25NO — CID 164669352

IUPACN,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline
SMILESC=C[C@@H](C)[C@@H](OCc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H25NO/c1-5-16(2)20(22-15-17-9-7-6-8-10-17)18-11-13-19(14-12-18)21(3)4/h5-14,16,20H,1,15H2,2-4H3/t16-,20-/m1/s1
InChIKeyOOVVXPHIHLUQAQ-OXQOHEQNSA-N
MW295.43 g/mol
LogP4.83
Rot. Bonds7

About N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline

N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline (PubChem CID 164669352) has the molecular formula C20H25NO and a molecular weight of 295.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline
PubChem CID164669352
Molecular FormulaC20H25NO
Molecular Weight295.43 g/mol
Exact Mass295.19
IUPAC NameN,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline
SMILESC=C[C@@H](C)[C@@H](OCc1ccccc1)c1ccc(N(C)C)cc1
InChIInChI=1S/C20H25NO/c1-5-16(2)20(22-15-17-9-7-6-8-10-17)18-11-13-19(14-12-18)21(3)4/h5-14,16,20H,1,15H2,2-4H3/t16-,20-/m1/s1
InChIKeyOOVVXPHIHLUQAQ-OXQOHEQNSA-N
XLogP4.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]-4-phenylbenzene
CID 164669353
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
[(3R,4R)-4-phenylmethoxyhexa-1,5-dien-3-yl]oxymethylbenzene
CID 10756228
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
penta-1,4-dien-3-yloxymethylbenzene
CID 102250646
N-[(1R,2S)-1,2-diphenyl-2-phenylmethoxyethyl]propan-2-amine
CID 15722769
[(1R)-1-methoxyprop-2-enoxy]methylbenzene
CID 126647784
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylmethoxypropanamide
CID 39943771
bis(phenylmethoxy)phosphoryl-[4-(dimethylamino)phenyl]methanol
CID 102186412
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline?
The IUPAC name of N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline (CID 164669352) is N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline.
What is the SMILES notation for N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline?
The canonical SMILES for N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline is C=C[C@@H](C)[C@@H](OCc1ccccc1)c1ccc(N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline?
The InChIKey is OOVVXPHIHLUQAQ-OXQOHEQNSA-N. The full InChI is InChI=1S/C20H25NO/c1-5-16(2)20(22-15-17-9-7-6-8-10-17)18-11-13-19(14-12-18)21(3)4/h5-14,16,20H,1,15H2,2-4H3/t16-,20-/m1/s1.
What are the key properties of N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline?
N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline has a molecular weight of 295.43 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[(1R,2R)-2-methyl-1-phenylmethoxybut-3-enyl]aniline is sourced from PubChem (CID 164669352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).