methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate

C14H20BrNO2 — CID 66089307

IUPACmethyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
SMILESCOC(=O)CC(C)(c1cccc(Br)c1)C(C)(C)N
InChIInChI=1S/C14H20BrNO2/c1-13(2,16)14(3,9-12(17)18-4)10-6-5-7-11(15)8-10/h5-8H,9,16H2,1-4H3
InChIKeyCCYLMZKKALACIA-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.01
Rot. Bonds4

About methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate

methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate (PubChem CID 66089307) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
PubChem CID66089307
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Namemethyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate
SMILESCOC(=O)CC(C)(c1cccc(Br)c1)C(C)(C)N
InChIInChI=1S/C14H20BrNO2/c1-13(2,16)14(3,9-12(17)18-4)10-6-5-7-11(15)8-10/h5-8H,9,16H2,1-4H3
InChIKeyCCYLMZKKALACIA-UHFFFAOYSA-N
XLogP3.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-amino-3-(3-chlorophenyl)-3,4-dimethylpentanoate
CID 66098598
methyl 4-amino-3-(4-tert-butylphenyl)-3,4-dimethylpentanoate
CID 66099026
methyl 4-amino-3-(4-bromo-2-fluorophenyl)-3,4-dimethylpentanoate
CID 82973423
methyl (3S)-3-(3-bromophenyl)-3-(tert-butylsulfinylamino)butanoate
CID 66579814
methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
(2S)-2-amino-2-(3-bromophenyl)propan-1-ol
CID 66931490
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
1-amino-1-(3-bromophenyl)propan-1-ol
CID 141222959
2-amino-N-[2-(3-bromophenyl)-2-methylpropyl]-3-methoxypropanamide
CID 120988537
methyl 4-amino-3-(2-chlorophenyl)-3,4-dimethylpentanoate
CID 66096712
ethyl 3-(3-bromophenyl)-3-(diethylamino)butanoate
CID 64539273

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate?
The IUPAC name of methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate (CID 66089307) is methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate.
What is the SMILES notation for methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate?
The canonical SMILES for methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate is COC(=O)CC(C)(c1cccc(Br)c1)C(C)(C)N.
What is the InChIKey of methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate?
The InChIKey is CCYLMZKKALACIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-13(2,16)14(3,9-12(17)18-4)10-6-5-7-11(15)8-10/h5-8H,9,16H2,1-4H3.
What are the key properties of methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate?
methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate has a molecular weight of 314.22 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(3-bromophenyl)-3,4-dimethylpentanoate is sourced from PubChem (CID 66089307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).