methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride

C12H18ClNO2 — CID 171213742

IUPACmethyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
SMILESCCC[C@@H](N)c1cccc(C(=O)OC)c1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-5-11(13)9-6-4-7-10(8-9)12(14)15-2;/h4,6-8,11H,3,5,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyCIWJCCIQBQSUCX-RFVHGSKJSA-N
MW243.73 g/mol
LogP2.69
Rot. Bonds4

About methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride

methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride (PubChem CID 171213742) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
PubChem CID171213742
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Namemethyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride
SMILESCCC[C@@H](N)c1cccc(C(=O)OC)c1.Cl
InChIInChI=1S/C12H17NO2.ClH/c1-3-5-11(13)9-6-4-7-10(8-9)12(14)15-2;/h4,6-8,11H,3,5,13H2,1-2H3;1H/t11-;/m1./s1
InChIKeyCIWJCCIQBQSUCX-RFVHGSKJSA-N
XLogP2.69
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[(1R)-1-amino-4-methylpentyl]benzoate;hydrochloride
CID 171213775
methyl 3-[(1S)-1-amino-3-fluoropropyl]benzoate
CID 171233380
methyl 3-[(1R)-1-amino-3-fluoropropyl]benzoate
CID 171213755
methyl 3-[(1R)-1-aminopropyl]benzoate
CID 55253997
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
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-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 3-octan-4-ylbenzoate
CID 155299316
methyl 3-[(1S,2R)-1-amino-2-hydroxybutyl]benzoate;hydrochloride
CID 171270789
methyl 3-[(1R)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171244216
methyl 3-[(1S)-1-amino-2,2-difluoroethyl]benzoate;hydrochloride
CID 171250948

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride?
The IUPAC name of methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride (CID 171213742) is methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride?
The canonical SMILES for methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride is CCC[C@@H](N)c1cccc(C(=O)OC)c1.Cl.
What is the InChIKey of methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride?
The InChIKey is CIWJCCIQBQSUCX-RFVHGSKJSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c1-3-5-11(13)9-6-4-7-10(8-9)12(14)15-2;/h4,6-8,11H,3,5,13H2,1-2H3;1H/t11-;/m1./s1.
What are the key properties of methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride?
methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-aminobutyl]benzoate;hydrochloride is sourced from PubChem (CID 171213742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).