methyl 4-[(1S)-1-(propylamino)ethyl]benzoate

C13H19NO2 — CID 142387004

IUPACmethyl 4-[(1S)-1-(propylamino)ethyl]benzoate
SMILESCCCN[C@@H](C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H19NO2/c1-4-9-14-10(2)11-5-7-12(8-6-11)13(15)16-3/h5-8,10,14H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyJBKPEGVETPOKLP-JTQLQIEISA-N
MW221.30 g/mol
LogP2.53
Rot. Bonds5

About methyl 4-[(1S)-1-(propylamino)ethyl]benzoate

methyl 4-[(1S)-1-(propylamino)ethyl]benzoate (PubChem CID 142387004) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is methyl 4-[(1S)-1-(propylamino)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-(propylamino)ethyl]benzoate
PubChem CID142387004
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Namemethyl 4-[(1S)-1-(propylamino)ethyl]benzoate
SMILESCCCN[C@@H](C)c1ccc(C(=O)OC)cc1
InChIInChI=1S/C13H19NO2/c1-4-9-14-10(2)11-5-7-12(8-6-11)13(15)16-3/h5-8,10,14H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyJBKPEGVETPOKLP-JTQLQIEISA-N
XLogP2.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[1-(ethylamino)ethyl]benzoate
CID 170764116
methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
CID 119137995
N-[1-(4-ethylphenyl)ethyl]propan-1-amine
CID 43185208
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687
methyl 3-[4-[1-(propylamino)ethyl]phenyl]sulfanylpropanoate
CID 43617823
ethyl N-[4-[1-(propylamino)ethyl]phenyl]carbamate
CID 43508328
3-propoxy-N-[4-[1-(propylamino)ethyl]phenyl]propanamide
CID 62715274
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
N-[1-[4-(4-ethylphenoxy)phenyl]ethyl]propan-1-amine
CID 43285379
methyl 4-[1-(4-ethoxyphenyl)ethylcarbamoyl]benzoate
CID 51292630
2-methylpropyl N-[4-[1-(propylamino)ethyl]phenyl]carbamate
CID 43508327

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-(propylamino)ethyl]benzoate?
The IUPAC name of methyl 4-[(1S)-1-(propylamino)ethyl]benzoate (CID 142387004) is methyl 4-[(1S)-1-(propylamino)ethyl]benzoate.
What is the SMILES notation for methyl 4-[(1S)-1-(propylamino)ethyl]benzoate?
The canonical SMILES for methyl 4-[(1S)-1-(propylamino)ethyl]benzoate is CCCN[C@@H](C)c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(1S)-1-(propylamino)ethyl]benzoate?
The InChIKey is JBKPEGVETPOKLP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19NO2/c1-4-9-14-10(2)11-5-7-12(8-6-11)13(15)16-3/h5-8,10,14H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl 4-[(1S)-1-(propylamino)ethyl]benzoate?
methyl 4-[(1S)-1-(propylamino)ethyl]benzoate has a molecular weight of 221.30 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1S)-1-(propylamino)ethyl]benzoate is sourced from PubChem (CID 142387004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).