methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate

C20H25NO3 — CID 171385082

IUPACmethyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
SMILESCCCCNCc1ccc(OCc2ccccc2)c(C(=O)OC)c1
InChIInChI=1S/C20H25NO3/c1-3-4-12-21-14-17-10-11-19(18(13-17)20(22)23-2)24-15-16-8-6-5-7-9-16/h5-11,13,21H,3-4,12,14-15H2,1-2H3
InChIKeySAMZEKAUFFNGME-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.94
Rot. Bonds9

About methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate

methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate (PubChem CID 171385082) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
PubChem CID171385082
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC Namemethyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
SMILESCCCCNCc1ccc(OCc2ccccc2)c(C(=O)OC)c1
InChIInChI=1S/C20H25NO3/c1-3-4-12-21-14-17-10-11-19(18(13-17)20(22)23-2)24-15-16-8-6-5-7-9-16/h5-11,13,21H,3-4,12,14-15H2,1-2H3
InChIKeySAMZEKAUFFNGME-UHFFFAOYSA-N
XLogP3.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine
CID 17157671
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17157670
N-[(3-phenylmethoxyphenyl)methyl]butan-1-amine
CID 4722064
methyl 5-oxaldehydoyl-2-phenylmethoxybenzoate;hydrate
CID 131711552
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
4-[(4-methoxy-3-phenylmethoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122126712
methyl 3-hydroxy-2-methyl-4-phenylmethoxybenzoate
CID 141491385
methyl 3-phenylmethoxy-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 13318628
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17157638
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718175

Frequently Asked Questions

What is the IUPAC name of methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate?
The IUPAC name of methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate (CID 171385082) is methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate.
What is the SMILES notation for methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate?
The canonical SMILES for methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate is CCCCNCc1ccc(OCc2ccccc2)c(C(=O)OC)c1.
What is the InChIKey of methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate?
The InChIKey is SAMZEKAUFFNGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-3-4-12-21-14-17-10-11-19(18(13-17)20(22)23-2)24-15-16-8-6-5-7-9-16/h5-11,13,21H,3-4,12,14-15H2,1-2H3.
What are the key properties of methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate?
methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate has a molecular weight of 327.42 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate is sourced from PubChem (CID 171385082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).