methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride

C13H20ClNO2 — CID 171232285

IUPACmethyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
SMILESCCCC[C@H](N)c1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-3-4-5-12(14)10-6-8-11(9-7-10)13(15)16-2;/h6-9,12H,3-5,14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyYJGBGRWUBBIMNN-YDALLXLXSA-N
MW257.76 g/mol
LogP3.09
Rot. Bonds5

About methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride

methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride (PubChem CID 171232285) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
PubChem CID171232285
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Namemethyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride
SMILESCCCC[C@H](N)c1ccc(C(=O)OC)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-3-4-5-12(14)10-6-8-11(9-7-10)13(15)16-2;/h6-9,12H,3-5,14H2,1-2H3;1H/t12-;/m0./s1
InChIKeyYJGBGRWUBBIMNN-YDALLXLXSA-N
XLogP3.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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ethyl 4-(1-aminohexyl)benzoate
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methyl 4-[(1R)-1,2-diaminoethyl]benzoate
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methyl 4-[(1R)-1-(chloroamino)pentyl]benzoate
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methyl 4-[(1S)-1-amino-3-ethoxy-3-oxopropyl]benzoate;hydrochloride
CID 171232319
methyl 4-[(1R)-1-aminohexyl]benzoate;methyl 4-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]hexyl]benzoate
CID 159493673
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 4-(1-cyanopentyl)benzoate
CID 135008260
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
[4-[(1S)-1-aminopentyl]phenyl] acetate;hydrochloride
CID 171229400
methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171212679

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride (CID 171232285) is methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride is CCCC[C@H](N)c1ccc(C(=O)OC)cc1.Cl.
What is the InChIKey of methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride?
The InChIKey is YJGBGRWUBBIMNN-YDALLXLXSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-3-4-5-12(14)10-6-8-11(9-7-10)13(15)16-2;/h6-9,12H,3-5,14H2,1-2H3;1H/t12-;/m0./s1.
What are the key properties of methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride?
methyl 4-[(1S)-1-aminopentyl]benzoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 3.09, 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-aminopentyl]benzoate;hydrochloride is sourced from PubChem (CID 171232285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).