N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine

C27H31NO2 — CID 175523570

IUPACN,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine
SMILESCOC(OC)C(C=Cc1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO2/c1-22-14-16-23(17-15-22)18-19-26(27(29-2)30-3)28(20-24-10-6-4-7-11-24)21-25-12-8-5-9-13-25/h4-19,26-27H,20-21H2,1-3H3
InChIKeyONXRACRLTLUKEF-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.70
Rot. Bonds10

About N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine

N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine (PubChem CID 175523570) has the molecular formula C27H31NO2 and a molecular weight of 401.55 g/mol. Its IUPAC name is N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine.

Molecular Properties

Compound NameN,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine
PubChem CID175523570
Molecular FormulaC27H31NO2
Molecular Weight401.55 g/mol
Exact Mass401.24
IUPAC NameN,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine
SMILESCOC(OC)C(C=Cc1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H31NO2/c1-22-14-16-23(17-15-22)18-19-26(27(29-2)30-3)28(20-24-10-6-4-7-11-24)21-25-12-8-5-9-13-25/h4-19,26-27H,20-21H2,1-3H3
InChIKeyONXRACRLTLUKEF-UHFFFAOYSA-N
XLogP5.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine
CID 175523569
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986
(E)-N-benzyl-2-(4-methylphenyl)-N-propan-2-ylethenesulfonamide
CID 52697174
(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol
CID 102427916
N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine
CID 11581796
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
N-benzyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]ethanethioamide
CID 132966982
1-methyl-4-[4-[(E)-3-phenylprop-1-enyl]phenyl]benzene
CID 144681083
N-[benzyl(methyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 922734
N-benzyl-4-methyl-N-[(E)-4-(4-methylphenyl)but-3-en-1-ynyl]benzenesulfonamide
CID 135074869
(E)-N-diphenylphosphoryl-1-(4-methylphenyl)pent-1-en-3-amine
CID 10809475
methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
CID 164898993

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine?
The IUPAC name of N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine (CID 175523570) is N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine.
What is the SMILES notation for N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine?
The canonical SMILES for N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine is COC(OC)C(C=Cc1ccc(C)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine?
The InChIKey is ONXRACRLTLUKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO2/c1-22-14-16-23(17-15-22)18-19-26(27(29-2)30-3)28(20-24-10-6-4-7-11-24)21-25-12-8-5-9-13-25/h4-19,26-27H,20-21H2,1-3H3.
What are the key properties of N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine?
N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine has a molecular weight of 401.55 g/mol, XLogP of 5.70, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine is sourced from PubChem (CID 175523570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).