methyl 3-(aminomethyl)-3,4-dimethylhexanoate

C10H21NO2 — CID 66096199

IUPACmethyl 3-(aminomethyl)-3,4-dimethylhexanoate
SMILESCCC(C)C(C)(CN)CC(=O)OC
InChIInChI=1S/C10H21NO2/c1-5-8(2)10(3,7-11)6-9(12)13-4/h8H,5-7,11H2,1-4H3
InChIKeyKLJYHIIEJXYBQH-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.56
Rot. Bonds5

About methyl 3-(aminomethyl)-3,4-dimethylhexanoate

methyl 3-(aminomethyl)-3,4-dimethylhexanoate (PubChem CID 66096199) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is methyl 3-(aminomethyl)-3,4-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 3-(aminomethyl)-3,4-dimethylhexanoate
PubChem CID66096199
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namemethyl 3-(aminomethyl)-3,4-dimethylhexanoate
SMILESCCC(C)C(C)(CN)CC(=O)OC
InChIInChI=1S/C10H21NO2/c1-5-8(2)10(3,7-11)6-9(12)13-4/h8H,5-7,11H2,1-4H3
InChIKeyKLJYHIIEJXYBQH-UHFFFAOYSA-N
XLogP1.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-(aminomethyl)-3,4-dimethylhexanoate 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 3-(1-aminoethyl)-5-methoxy-3,5-dimethylhexanoate
CID 66096228
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208
methyl 3,3-dimethylpentanoate
CID 3757207
methyl 2-methylbutanoate;1,1,1-trifluoroethane
CID 91439197
benzene;[2-(carbamoyloxymethyl)-2,3-dimethylpentyl] carbamate
CID 174805775
methyl 3-amino-3-chlorobutanoate
CID 174994558
methyl 2-ethyl-2,3-dimethylpentanoate
CID 23269301
methyl 2,3-dimethyl-2-silylpentanoate
CID 173470080
methyl (3S,5S)-3-(tert-butylsulfinylamino)-3,5-dimethylheptanoate
CID 87760260
methyl 4-amino-3-(4-bromothiophen-2-yl)-3-methylhexanoate
CID 107355478
methyl 4-amino-3-cyclopropyl-3-ethylpentanoate
CID 66098958
dimethyl 5-ethyl-3,3-dimethylheptanedioate
CID 123685679

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aminomethyl)-3,4-dimethylhexanoate?
The IUPAC name of methyl 3-(aminomethyl)-3,4-dimethylhexanoate (CID 66096199) is methyl 3-(aminomethyl)-3,4-dimethylhexanoate.
What is the SMILES notation for methyl 3-(aminomethyl)-3,4-dimethylhexanoate?
The canonical SMILES for methyl 3-(aminomethyl)-3,4-dimethylhexanoate is CCC(C)C(C)(CN)CC(=O)OC.
What is the InChIKey of methyl 3-(aminomethyl)-3,4-dimethylhexanoate?
The InChIKey is KLJYHIIEJXYBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2/c1-5-8(2)10(3,7-11)6-9(12)13-4/h8H,5-7,11H2,1-4H3.
What are the key properties of methyl 3-(aminomethyl)-3,4-dimethylhexanoate?
methyl 3-(aminomethyl)-3,4-dimethylhexanoate has a molecular weight of 187.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aminomethyl)-3,4-dimethylhexanoate is sourced from PubChem (CID 66096199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).