ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate

C18H22N2O2 — CID 171201574

IUPACethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)12-17(19)15-8-10-16(11-9-15)20-13-14-6-4-3-5-7-14/h3-11,17,20H,2,12-13,19H2,1H3/t17-/m1/s1
InChIKeyUSUAWHVQQAAUIE-QGZVFWFLSA-N
MW298.39 g/mol
LogP3.25
Rot. Bonds7

About ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate

ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate (PubChem CID 171201574) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate
PubChem CID171201574
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate
SMILESCCOC(=O)C[C@@H](N)c1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)12-17(19)15-8-10-16(11-9-15)20-13-14-6-4-3-5-7-14/h3-11,17,20H,2,12-13,19H2,1H3/t17-/m1/s1
InChIKeyUSUAWHVQQAAUIE-QGZVFWFLSA-N
XLogP3.25
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
CID 171240145
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
ethyl (3S)-3-amino-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171230805
4-[(1R)-1-aminobutyl]-N-benzylaniline;hydrochloride
CID 171201534
4-[(1S)-1-amino-3-fluoropropyl]-N-benzylaniline
CID 171221087
4-[(1R)-1-aminohexyl]-N-benzylaniline
CID 171201539
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
CID 171240144
ethyl 3-amino-3-(4-aminophenyl)propanoate
CID 90765917
ethyl 3-amino-3-[4-[[2-(benzylcarbamoylamino)-1,3-thiazole-4-carbonyl]amino]phenyl]propanoate
CID 18323071
ethyl (3S)-3-amino-3-(4-fluorophenyl)propanoate
CID 723060
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate?
The IUPAC name of ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate (CID 171201574) is ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate is CCOC(=O)C[C@@H](N)c1ccc(NCc2ccccc2)cc1.
What is the InChIKey of ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate?
The InChIKey is USUAWHVQQAAUIE-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-18(21)12-17(19)15-8-10-16(11-9-15)20-13-14-6-4-3-5-7-14/h3-11,17,20H,2,12-13,19H2,1H3/t17-/m1/s1.
What are the key properties of ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate?
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate has a molecular weight of 298.39 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate is sourced from PubChem (CID 171201574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).