methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate

C29H29NO2 — CID 70653227

IUPACmethyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(CN)c1
InChIInChI=1S/C29H29NO2/c1-29(2,3)24-12-8-19(9-13-24)26-7-5-6-20-16-21(10-15-27(20)26)25-14-11-22(28(31)32-4)17-23(25)18-30/h5-17H,18,30H2,1-4H3
InChIKeyWBKOZSYYFLCMGX-UHFFFAOYSA-N
MW423.56 g/mol
LogP6.72
Rot. Bonds4

About methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate

methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate (PubChem CID 70653227) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate
PubChem CID70653227
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Namemethyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(CN)c1
InChIInChI=1S/C29H29NO2/c1-29(2,3)24-12-8-19(9-13-24)26-7-5-6-20-16-21(10-15-27(20)26)25-14-11-22(28(31)32-4)17-23(25)18-30/h5-17H,18,30H2,1-4H3
InChIKeyWBKOZSYYFLCMGX-UHFFFAOYSA-N
XLogP6.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 4-[(naphthalene-2-carbonylamino)methyl]benzoate
CID 4808058
methyl 3-[4-[[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]naphthalen-1-yl]benzoate
CID 127035947
Methyl 1-triphenylenecarboxylate
CID 362115
Methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-(methylaminomethyl)benzoate
CID 70652771
3-(Aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoic acid
CID 70652772
Methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(dimethylamino)methyl]benzoate
CID 70652857
Methyl 4-[5-(4-tert-butylphenyl)naphthalen-2-yl]-3-[(diaminomethylideneamino)methyl]benzoate
CID 70652869
[2-[5-(4-Tert-butylphenyl)naphthalen-2-yl]-5-methoxycarbonylphenyl]methyl-trimethylazanium iodide
CID 71579704
Methyl 4-(aminomethyl)-3-methylbenzoate hydrochloride
CID 66868495
Phenanthrenes
CID 168339423
5-Chrysenecarboxylic acid, methyl ester
CID 51317
1,2,3,4-Tetrahydro-5-chrysenecarboxylic acid methyl ester
CID 51319

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate?
The IUPAC name of methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate (CID 70653227) is methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate.
What is the SMILES notation for methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate?
The canonical SMILES for methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc3c(-c4ccc(C(C)(C)C)cc4)cccc3c2)c(CN)c1.
What is the InChIKey of methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate?
The InChIKey is WBKOZSYYFLCMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO2/c1-29(2,3)24-12-8-19(9-13-24)26-7-5-6-20-16-21(10-15-27(20)26)25-14-11-22(28(31)32-4)17-23(25)18-30/h5-17H,18,30H2,1-4H3.
What are the key properties of methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate?
methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate has a molecular weight of 423.56 g/mol, XLogP of 6.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-4-[5-(4-tert-butylphenyl)naphthalen-2-yl]benzoate is sourced from PubChem (CID 70653227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).