N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid

C30H35NO6 — CID 90911205

IUPACN-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid
SMILESCOc1ccc(CC/C=C/C(C)C(=O)O)cc1.O=CC(=O)O.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C14H15N.C14H18O3.C2H2O3/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-11(14(15)16)5-3-4-6-12-7-9-13(17-2)10-8-12;3-1-2(4)5/h1-10,15H,11-12H2;3,5,7-11H,4,6H2,1-2H3,(H,15,16);1H,(H,4,5)/b;5-3+;
InChIKeyXDEWLTLLBIEFQG-PTDWBMLLSA-N
MW505.61 g/mol
LogP5.15
Rot. Bonds11

About N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid

N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid (PubChem CID 90911205) has the molecular formula C30H35NO6 and a molecular weight of 505.61 g/mol. Its IUPAC name is N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid.

Molecular Properties

Compound NameN-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid
PubChem CID90911205
Molecular FormulaC30H35NO6
Molecular Weight505.61 g/mol
Exact Mass505.25
IUPAC NameN-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid
SMILESCOc1ccc(CC/C=C/C(C)C(=O)O)cc1.O=CC(=O)O.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C14H15N.C14H18O3.C2H2O3/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-11(14(15)16)5-3-4-6-12-7-9-13(17-2)10-8-12;3-1-2(4)5/h1-10,15H,11-12H2;3,5,7-11H,4,6H2,1-2H3,(H,15,16);1H,(H,4,5)/b;5-3+;
InChIKeyXDEWLTLLBIEFQG-PTDWBMLLSA-N
XLogP5.15
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methylamino]-N-(4-phenylbutan-2-yl)propanamide
CID 4878013
(2S)-2-[(4-methoxyphenyl)methylamino]-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 2444533
[(Z)-5-methylhex-3-enyl]benzene
CID 13403768
methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
CID 102176884
N-[(6-methoxynaphthalen-2-yl)methyl]-1-phenylmethanamine
CID 18505307
1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
1-(4-methoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine;oxalic acid
CID 17367818
N-benzyl-2-(4-methoxyphenyl)acetamide
CID 795936
ethane;2-[(4-methoxyphenyl)methylamino]propanoic acid
CID 91562631
3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione
CID 122393603
1-[(4-methoxyphenyl)methylamino]-3-methylbutan-2-one
CID 177295585

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid?
The IUPAC name of N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid (CID 90911205) is N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid.
What is the SMILES notation for N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid?
The canonical SMILES for N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid is COc1ccc(CC/C=C/C(C)C(=O)O)cc1.O=CC(=O)O.c1ccc(CNCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid?
The InChIKey is XDEWLTLLBIEFQG-PTDWBMLLSA-N. The full InChI is InChI=1S/C14H15N.C14H18O3.C2H2O3/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;1-11(14(15)16)5-3-4-6-12-7-9-13(17-2)10-8-12;3-1-2(4)5/h1-10,15H,11-12H2;3,5,7-11H,4,6H2,1-2H3,(H,15,16);1H,(H,4,5)/b;5-3+;.
What are the key properties of N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid?
N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid has a molecular weight of 505.61 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid is sourced from PubChem (CID 90911205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).