methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate

C19H23NO2 — CID 66774988

IUPACmethyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNCCCc2ccccc2)cc1
InChIInChI=1S/C19H23NO2/c1-22-19(21)14-17-9-11-18(12-10-17)15-20-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,20H,5,8,13-15H2,1H3
InChIKeyWTULYTWAALKOHK-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.12
Rot. Bonds8

About methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate

methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate (PubChem CID 66774988) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate
PubChem CID66774988
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Namemethyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CNCCCc2ccccc2)cc1
InChIInChI=1S/C19H23NO2/c1-22-19(21)14-17-9-11-18(12-10-17)15-20-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,20H,5,8,13-15H2,1H3
InChIKeyWTULYTWAALKOHK-UHFFFAOYSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 172801156
CID 172801156
N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid
CID 17078916
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
methyl 2-(4-butylphenyl)acetate
CID 10442975
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
carbon dioxide;methyl 2-phenylacetate
CID 159198536
methyl 3-[3-(benzylamino)propoxy]propanoate
CID 106940927
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
2-methoxy-4-[(3-phenylpropylamino)methyl]phenol
CID 28646730
methyl 2-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]acetate
CID 54411286
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
N-[(4-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804818

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate (CID 66774988) is methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate is COC(=O)Cc1ccc(CNCCCc2ccccc2)cc1.
What is the InChIKey of methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate?
The InChIKey is WTULYTWAALKOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-22-19(21)14-17-9-11-18(12-10-17)15-20-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,20H,5,8,13-15H2,1H3.
What are the key properties of methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate?
methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate has a molecular weight of 297.40 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate is sourced from PubChem (CID 66774988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).