benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate

C21H28N2O2 — CID 126567137

IUPACbenzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)CCc1ccc(N)cc1
InChIInChI=1S/C21H28N2O2/c1-16(2)20(21(24)25-15-18-7-5-4-6-8-18)23(3)14-13-17-9-11-19(22)12-10-17/h4-12,16,20H,13-15,22H2,1-3H3/t20-/m0/s1
InChIKeyJBQVWZDVLUJFIP-FQEVSTJZSA-N
MW340.47 g/mol
LogP3.51
Rot. Bonds8

About benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate

benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate (PubChem CID 126567137) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate
PubChem CID126567137
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Namebenzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OCc1ccccc1)N(C)CCc1ccc(N)cc1
InChIInChI=1S/C21H28N2O2/c1-16(2)20(21(24)25-15-18-7-5-4-6-8-18)23(3)14-13-17-9-11-19(22)12-10-17/h4-12,16,20H,13-15,22H2,1-3H3/t20-/m0/s1
InChIKeyJBQVWZDVLUJFIP-FQEVSTJZSA-N
XLogP3.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl (2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoate;(2S)-2-[2-(4-hydroxyphenyl)ethyl-methylamino]-3-methylbutanoic acid;methanol
CID 159226006
benzyl (2S)-2-(dibenzylamino)-3-methylbutanoate
CID 11280665
benzyl 2-[2-[4-[[2-acetamido-5-(carbamoylamino)pentanoyl]amino]phenyl]ethyl-methylamino]-3-methylbutanoate
CID 123802560
(4-aminophenyl)methyl N-methyl-N-(2-methyl-4-oxopentan-3-yl)carbamate
CID 144988687
2-[methyl(2-phenylethyl)amino]propanamide
CID 47280413
butyl (2S)-3-methyl-2-[methyl-[2-(4-methylphenyl)ethyl]amino]butanoate
CID 118475732
2-[methyl(2-phenylethyl)amino]-1-phenylpropan-1-one
CID 65487247
benzyl (2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 122715456
(3S)-4-methyl-3-[methyl-[2-(4-methylphenyl)ethyl]amino]pentan-2-one
CID 129091921
methyl 2-methyl-3-[methyl(2-phenylethyl)amino]butanoate
CID 79414965
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
benzyl (2S,3S)-3-hydroxy-2-methyl-5-phenylpentanoate
CID 102173872

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate (CID 126567137) is benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OCc1ccccc1)N(C)CCc1ccc(N)cc1.
What is the InChIKey of benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate?
The InChIKey is JBQVWZDVLUJFIP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-16(2)20(21(24)25-15-18-7-5-4-6-8-18)23(3)14-13-17-9-11-19(22)12-10-17/h4-12,16,20H,13-15,22H2,1-3H3/t20-/m0/s1.
What are the key properties of benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate?
benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate has a molecular weight of 340.47 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[2-(4-aminophenyl)ethyl-methylamino]-3-methylbutanoate is sourced from PubChem (CID 126567137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).