methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride

C19H25ClN2O2 — CID 171240144

IUPACmethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(NCc2ccccc2)cc1.Cl
InChIInChI=1S/C19H24N2O2.ClH/c1-19(2,18(22)23-3)17(20)15-9-11-16(12-10-15)21-13-14-7-5-4-6-8-14;/h4-12,17,21H,13,20H2,1-3H3;1H/t17-;/m1./s1
InChIKeyKIYOSMSJRBFWFL-UNTBIKODSA-N
MW348.87 g/mol
LogP3.92
Rot. Bonds6

About methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride

methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride (PubChem CID 171240144) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
PubChem CID171240144
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Namemethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride
SMILESCOC(=O)C(C)(C)[C@H](N)c1ccc(NCc2ccccc2)cc1.Cl
InChIInChI=1S/C19H24N2O2.ClH/c1-19(2,18(22)23-3)17(20)15-9-11-16(12-10-15)21-13-14-7-5-4-6-8-14;/h4-12,17,21H,13,20H2,1-3H3;1H/t17-;/m1./s1
InChIKeyKIYOSMSJRBFWFL-UNTBIKODSA-N
XLogP3.92
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-amino-2,2-dimethyl-3-phenylpropanoate;hydrochloride
CID 14426986
methyl (3R)-3-amino-2,2-dimethyl-3-(4-phenylmethoxyphenyl)propanoate;hydrochloride
CID 171243427
methyl (3S)-3-amino-2,2-dimethyl-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249298
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-difluoropropanoate
CID 171240145
methyl 4-[(1R)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate;hydrochloride
CID 171243855
methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251160
(2S)-2-amino-2-[4-(benzylamino)phenyl]ethanol;hydrochloride
CID 171201573
ethyl (3R)-3-amino-3-[4-(benzylamino)phenyl]propanoate
CID 171201574
4-[(1R)-1-aminobutyl]-N-benzylaniline;hydrochloride
CID 171201534
(1R,2S)-1-amino-1-[4-(benzylamino)phenyl]propan-2-ol;hydrochloride
CID 171261462
(1S,2R)-1-amino-1-[4-(benzylamino)phenyl]propan-2-ol;hydrochloride
CID 171267147
methyl (3R)-3-amino-2,2-dimethyl-3-(3-phenylphenyl)propanoate;hydrochloride
CID 171244491

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride (CID 171240144) is methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride is COC(=O)C(C)(C)[C@H](N)c1ccc(NCc2ccccc2)cc1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride?
The InChIKey is KIYOSMSJRBFWFL-UNTBIKODSA-N. The full InChI is InChI=1S/C19H24N2O2.ClH/c1-19(2,18(22)23-3)17(20)15-9-11-16(12-10-15)21-13-14-7-5-4-6-8-14;/h4-12,17,21H,13,20H2,1-3H3;1H/t17-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride?
methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride has a molecular weight of 348.87 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-[4-(benzylamino)phenyl]-2,2-dimethylpropanoate;hydrochloride is sourced from PubChem (CID 171240144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).