benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate

C29H29NO3 — CID 118543138

IUPACbenzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(NCC2CC3C=CC2C3)cc1OCc1ccccc1
InChIInChI=1S/C29H29NO3/c31-29(33-20-22-9-5-2-6-10-22)27-14-13-26(30-18-25-16-23-11-12-24(25)15-23)17-28(27)32-19-21-7-3-1-4-8-21/h1-14,17,23-25,30H,15-16,18-20H2
InChIKeyBVVIMLYRHBGWEG-UHFFFAOYSA-N
MW439.56 g/mol
LogP6.25
Rot. Bonds9

About benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate

benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate (PubChem CID 118543138) has the molecular formula C29H29NO3 and a molecular weight of 439.56 g/mol. Its IUPAC name is benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate
PubChem CID118543138
Molecular FormulaC29H29NO3
Molecular Weight439.56 g/mol
Exact Mass439.21
IUPAC Namebenzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1ccc(NCC2CC3C=CC2C3)cc1OCc1ccccc1
InChIInChI=1S/C29H29NO3/c31-29(33-20-22-9-5-2-6-10-22)27-14-13-26(30-18-25-16-23-11-12-24(25)15-23)17-28(27)32-19-21-7-3-1-4-8-21/h1-14,17,23-25,30H,15-16,18-20H2
InChIKeyBVVIMLYRHBGWEG-UHFFFAOYSA-N
XLogP6.25
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]aniline
CID 93281000
benzyl 2-(2-bicyclo[2.2.1]hept-5-enyl)acetate
CID 155012287
methyl 5-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-fluorobenzoate
CID 43784798
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
benzyl 4-[(1-methylimidazol-2-yl)methylamino]-2-phenylmethoxybenzoate
CID 129012744
N-[4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-methylphenyl]acetamide
CID 43778979
benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
CID 10813010
3-(2-bicyclo[2.2.1]hept-5-enylmethylamino)benzenesulfonamide
CID 43761234
[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl 2-phenylacetate
CID 98571872
tert-butyl N-[4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)phenyl]carbamate
CID 107240495
benzyl 2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 23090759
2,5-bis(phenylmethoxy)benzene-1,4-dicarbohydrazide
CID 155221310

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate (CID 118543138) is benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate is O=C(OCc1ccccc1)c1ccc(NCC2CC3C=CC2C3)cc1OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate?
The InChIKey is BVVIMLYRHBGWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO3/c31-29(33-20-22-9-5-2-6-10-22)27-14-13-26(30-18-25-16-23-11-12-24(25)15-23)17-28(27)32-19-21-7-3-1-4-8-21/h1-14,17,23-25,30H,15-16,18-20H2.
What are the key properties of benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate?
benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate has a molecular weight of 439.56 g/mol, XLogP of 6.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-2-phenylmethoxybenzoate is sourced from PubChem (CID 118543138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).