ethane;methyl 4-[(benzylamino)methyl]benzoate

C20H29NO2 — CID 144842755

IUPACethane;methyl 4-[(benzylamino)methyl]benzoate
SMILESCC.CC.COC(=O)c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C16H17NO2.2C2H6/c1-19-16(18)15-9-7-14(8-10-15)12-17-11-13-5-3-2-4-6-13;2*1-2/h2-10,17H,11-12H2,1H3;2*1-2H3
InChIKeyMGAIIENOACJAGO-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.82
Rot. Bonds5

About ethane;methyl 4-[(benzylamino)methyl]benzoate

ethane;methyl 4-[(benzylamino)methyl]benzoate (PubChem CID 144842755) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is ethane;methyl 4-[(benzylamino)methyl]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[(benzylamino)methyl]benzoate
PubChem CID144842755
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Nameethane;methyl 4-[(benzylamino)methyl]benzoate
SMILESCC.CC.COC(=O)c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/C16H17NO2.2C2H6/c1-19-16(18)15-9-7-14(8-10-15)12-17-11-13-5-3-2-4-6-13;2*1-2/h2-10,17H,11-12H2,1H3;2*1-2H3
InChIKeyMGAIIENOACJAGO-UHFFFAOYSA-N
XLogP4.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
CID 69109044
methyl 4-[[2-(2-hydroxyphenyl)ethylamino]methyl]benzoate
CID 11233903
methyl 4-[[(3-cyanophenyl)methylamino]methyl]benzoate
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4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
CID 60782858
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
CID 170912293
methyl 4-[[[4-(aminomethyl)phenyl]methyl-benzylamino]methyl]benzoate
CID 142934382

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(benzylamino)methyl]benzoate?
The IUPAC name of ethane;methyl 4-[(benzylamino)methyl]benzoate (CID 144842755) is ethane;methyl 4-[(benzylamino)methyl]benzoate.
What is the SMILES notation for ethane;methyl 4-[(benzylamino)methyl]benzoate?
The canonical SMILES for ethane;methyl 4-[(benzylamino)methyl]benzoate is CC.CC.COC(=O)c1ccc(CNCc2ccccc2)cc1.
What is the InChIKey of ethane;methyl 4-[(benzylamino)methyl]benzoate?
The InChIKey is MGAIIENOACJAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.2C2H6/c1-19-16(18)15-9-7-14(8-10-15)12-17-11-13-5-3-2-4-6-13;2*1-2/h2-10,17H,11-12H2,1H3;2*1-2H3.
What are the key properties of ethane;methyl 4-[(benzylamino)methyl]benzoate?
ethane;methyl 4-[(benzylamino)methyl]benzoate has a molecular weight of 315.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(benzylamino)methyl]benzoate is sourced from PubChem (CID 144842755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).