methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride

C14H22ClNO2 — CID 171213775

IUPACmethyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](N)CCC(C)C)c1.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-10(2)7-8-13(15)11-5-4-6-12(9-11)14(16)17-3;/h4-6,9-10,13H,7-8,15H2,1-3H3;1H/t13-;/m1./s1
InChIKeyXTYYFCRKMRNNDW-BTQNPOSSSA-N
MW271.79 g/mol
LogP3.33
Rot. Bonds5

About methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride

methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride (PubChem CID 171213775) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
PubChem CID171213775
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Namemethyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
SMILESCOC(=O)c1cccc([C@H](N)CCC(C)C)c1.Cl
InChIInChI=1S/C14H21NO2.ClH/c1-10(2)7-8-13(15)11-5-4-6-12(9-11)14(16)17-3;/h4-6,9-10,13H,7-8,15H2,1-3H3;1H/t13-;/m1./s1
InChIKeyXTYYFCRKMRNNDW-BTQNPOSSSA-N
XLogP3.33
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
CID 171213742
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
CID 171270832
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-[(1S)-1-amino-2-cyanoethyl]benzoate;hydrochloride
CID 171260170
methyl 3-[(1S)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171233377
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride (CID 171213775) is methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride is COC(=O)c1cccc([C@H](N)CCC(C)C)c1.Cl.
What is the InChIKey of methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride?
The InChIKey is XTYYFCRKMRNNDW-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H21NO2.ClH/c1-10(2)7-8-13(15)11-5-4-6-12(9-11)14(16)17-3;/h4-6,9-10,13H,7-8,15H2,1-3H3;1H/t13-;/m1./s1.
What are the key properties of methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride?
methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride has a molecular weight of 271.79 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride is sourced from PubChem (CID 171213775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).