methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate

C18H20ClNO3 — CID 90732023

IUPACmethyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(OC[C@H](C)NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H20ClNO3/c1-13(20-11-14-6-4-3-5-7-14)12-23-17-9-8-15(10-16(17)19)18(21)22-2/h3-10,13,20H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyPWEJUDQWMBYEEK-ZDUSSCGKSA-N
MW333.82 g/mol
LogP3.68
Rot. Bonds7

About methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate

methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate (PubChem CID 90732023) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate
PubChem CID90732023
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Namemethyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate
SMILESCOC(=O)c1ccc(OC[C@H](C)NCc2ccccc2)c(Cl)c1
InChIInChI=1S/C18H20ClNO3/c1-13(20-11-14-6-4-3-5-7-14)12-23-17-9-8-15(10-16(17)19)18(21)22-2/h3-10,13,20H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyPWEJUDQWMBYEEK-ZDUSSCGKSA-N
XLogP3.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
methanamine;methyl 3-chloro-4-ethoxybenzoate
CID 23512246
methyl 4-(2-bromoethoxy)-3-chlorobenzoate
CID 54595805
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
2-[2-(benzylamino)propoxy]acetyl chloride
CID 87186866
N-benzyl-4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-chlorobenzamide
CID 14853073
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
methyl 3-chloro-4-[1-(methylamino)ethoxy]benzoate
CID 69333181
methyl 3-chloro-4-[2-(4-methoxyphenoxy)ethoxy]benzoate
CID 112772161
methyl 3-(benzylamino)butanoate
CID 13416927
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 17211464
3-chloro-4-phenylmethoxybenzoic acid;hydrochloride
CID 67898851

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate?
The IUPAC name of methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate (CID 90732023) is methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate.
What is the SMILES notation for methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate?
The canonical SMILES for methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate is COC(=O)c1ccc(OC[C@H](C)NCc2ccccc2)c(Cl)c1.
What is the InChIKey of methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate?
The InChIKey is PWEJUDQWMBYEEK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-13(20-11-14-6-4-3-5-7-14)12-23-17-9-8-15(10-16(17)19)18(21)22-2/h3-10,13,20H,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate?
methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate has a molecular weight of 333.82 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-2-(benzylamino)propoxy]-3-chlorobenzoate is sourced from PubChem (CID 90732023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).