[3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate

C21H27NO2 — CID 174388857

IUPAC[3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate
SMILESCCCCc1ccc(CNCc2cccc(COC(C)=O)c2)cc1
InChIInChI=1S/C21H27NO2/c1-3-4-6-18-9-11-19(12-10-18)14-22-15-20-7-5-8-21(13-20)16-24-17(2)23/h5,7-13,22H,3-4,6,14-16H2,1-2H3
InChIKeyUPPBDOUCSSIVMJ-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.38
Rot. Bonds9

About [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate

[3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate (PubChem CID 174388857) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate
PubChem CID174388857
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate
SMILESCCCCc1ccc(CNCc2cccc(COC(C)=O)c2)cc1
InChIInChI=1S/C21H27NO2/c1-3-4-6-18-9-11-19(12-10-18)14-22-15-20-7-5-8-21(13-20)16-24-17(2)23/h5,7-13,22H,3-4,6,14-16H2,1-2H3
InChIKeyUPPBDOUCSSIVMJ-UHFFFAOYSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(aminomethyl)phenyl]methyl acetate
CID 147642201
2-(4-butylphenyl)ethyl acetate
CID 91655434
benzyl acetate;dodecane
CID 138609592
[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate
CID 170293826
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
N-[[3-(3-phenylpropoxymethyl)phenyl]methyl]ethanamine
CID 62485606
[3-[(4-propoxyphenyl)methyl]phenyl]methyl acetate
CID 174570174
benzyl acetate;butyl acetate
CID 158391193
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
4-[3-[(benzylamino)methyl]phenyl]butanoic acid
CID 70047814
acetic acid;N'-[(4-dodecylphenyl)methyl]ethane-1,2-diamine
CID 71329851
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553

Frequently Asked Questions

What is the IUPAC name of [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate?
The IUPAC name of [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate (CID 174388857) is [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate.
What is the SMILES notation for [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate?
The canonical SMILES for [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate is CCCCc1ccc(CNCc2cccc(COC(C)=O)c2)cc1.
What is the InChIKey of [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate?
The InChIKey is UPPBDOUCSSIVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-4-6-18-9-11-19(12-10-18)14-22-15-20-7-5-8-21(13-20)16-24-17(2)23/h5,7-13,22H,3-4,6,14-16H2,1-2H3.
What are the key properties of [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate?
[3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate has a molecular weight of 325.45 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(4-butylphenyl)methylamino]methyl]phenyl]methyl acetate is sourced from PubChem (CID 174388857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).