1-phenylethyl 4-(methylamino)benzoate

C16H17NO2 — CID 104625559

IUPAC1-phenylethyl 4-(methylamino)benzoate
SMILESCNc1ccc(C(=O)OC(C)c2ccccc2)cc1
InChIInChI=1S/C16H17NO2/c1-12(13-6-4-3-5-7-13)19-16(18)14-8-10-15(17-2)11-9-14/h3-12,17H,1-2H3
InChIKeyKPABWAVIVNAOKZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.65
Rot. Bonds4

About 1-phenylethyl 4-(methylamino)benzoate

1-phenylethyl 4-(methylamino)benzoate (PubChem CID 104625559) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-phenylethyl 4-(methylamino)benzoate.

Molecular Properties

Compound Name1-phenylethyl 4-(methylamino)benzoate
PubChem CID104625559
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-phenylethyl 4-(methylamino)benzoate
SMILESCNc1ccc(C(=O)OC(C)c2ccccc2)cc1
InChIInChI=1S/C16H17NO2/c1-12(13-6-4-3-5-7-13)19-16(18)14-8-10-15(17-2)11-9-14/h3-12,17H,1-2H3
InChIKeyKPABWAVIVNAOKZ-UHFFFAOYSA-N
XLogP3.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenylethyl benzoate
CID 174857426
[(1S)-1-phenylethyl] 4-[4-[4-[(1S)-1-phenylethoxy]carbonylphenyl]phenyl]benzoate
CID 67736899
4-[(1S)-1-phenylethoxy]carbonylbenzoic acid
CID 139796001
1-phenylethyl 4-[[4-(1-phenylethoxycarbonyl)phenyl]diazenyl]benzoate
CID 101338336
1-phenylethyl naphthalene-2-carboxylate
CID 13356574
propan-2-yl 4-(1-phenylethylamino)benzoate
CID 43226962
[(1R)-1-phenylethyl] 6-hydroxynaphthalene-2-carboxylate
CID 20724517
[chloro(phenyl)methyl] 4-(1-acetyloxyethyl)benzoate
CID 139687609
[(1R,2S)-2-(methylamino)-1-phenylpropyl] benzoate
CID 162818343
1-(3-bromophenyl)ethyl benzoate
CID 141056018
1-phenylethyl 3-amino-4-chlorobenzoate
CID 60716535
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 4-(methylamino)benzoate?
The IUPAC name of 1-phenylethyl 4-(methylamino)benzoate (CID 104625559) is 1-phenylethyl 4-(methylamino)benzoate.
What is the SMILES notation for 1-phenylethyl 4-(methylamino)benzoate?
The canonical SMILES for 1-phenylethyl 4-(methylamino)benzoate is CNc1ccc(C(=O)OC(C)c2ccccc2)cc1.
What is the InChIKey of 1-phenylethyl 4-(methylamino)benzoate?
The InChIKey is KPABWAVIVNAOKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-12(13-6-4-3-5-7-13)19-16(18)14-8-10-15(17-2)11-9-14/h3-12,17H,1-2H3.
What are the key properties of 1-phenylethyl 4-(methylamino)benzoate?
1-phenylethyl 4-(methylamino)benzoate has a molecular weight of 255.32 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 4-(methylamino)benzoate is sourced from PubChem (CID 104625559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).