benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate

C19H22ClNO2 — CID 11709725

IUPACbenzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate
SMILESC[C@@H](c1ccccc1)N(CCCl)CC(=O)OCc1ccccc1
InChIInChI=1S/C19H22ClNO2/c1-16(18-10-6-3-7-11-18)21(13-12-20)14-19(22)23-15-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m0/s1
InChIKeyOBIURBVSKSKJSN-INIZCTEOSA-N
MW331.84 g/mol
LogP4.03
Rot. Bonds8

About benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate

benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate (PubChem CID 11709725) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate
PubChem CID11709725
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Namebenzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate
SMILESC[C@@H](c1ccccc1)N(CCCl)CC(=O)OCc1ccccc1
InChIInChI=1S/C19H22ClNO2/c1-16(18-10-6-3-7-11-18)21(13-12-20)14-19(22)23-15-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m0/s1
InChIKeyOBIURBVSKSKJSN-INIZCTEOSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-(4,4-diphenylbutyl) propanedioate
CID 175176228
benzyl 2-chloroacetate
CID 8786
2-chloroethyl(1-phenylethyl)carbamic acid
CID 57362032
2-[carboxymethyl-[2-[carboxymethyl-(2-oxo-2-phenylmethoxyethyl)amino]ethyl]amino]acetic acid
CID 22072677
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
benzyl (4R,5R)-4,5-dichlorohexanoate
CID 166446710
benzyl 3-hydroxy-3-phenylpropanoate
CID 15466820
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl (4S)-4-fluoropentanoate
CID 162416936
(2S)-2-[benzyl(2-chloroethyl)amino]propanoic acid
CID 54043437
2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetonitrile
CID 11629945

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate?
The IUPAC name of benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate (CID 11709725) is benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate.
What is the SMILES notation for benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate?
The canonical SMILES for benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate is C[C@@H](c1ccccc1)N(CCCl)CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate?
The InChIKey is OBIURBVSKSKJSN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-16(18-10-6-3-7-11-18)21(13-12-20)14-19(22)23-15-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3/t16-/m0/s1.
What are the key properties of benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate?
benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate has a molecular weight of 331.84 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-chloroethyl-[(1S)-1-phenylethyl]amino]acetate is sourced from PubChem (CID 11709725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).