methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate

C14H28BrNO2 — CID 114011184

IUPACmethyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate
SMILESCOC(=O)C(Br)CN(CCC(C)C)CCC(C)C
InChIInChI=1S/C14H28BrNO2/c1-11(2)6-8-16(9-7-12(3)4)10-13(15)14(17)18-5/h11-13H,6-10H2,1-5H3
InChIKeyAUOYLGPWBHHXFK-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.32
Rot. Bonds9

About methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate

methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate (PubChem CID 114011184) has the molecular formula C14H28BrNO2 and a molecular weight of 322.29 g/mol. Its IUPAC name is methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate.

Molecular Properties

Compound Namemethyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate
PubChem CID114011184
Molecular FormulaC14H28BrNO2
Molecular Weight322.29 g/mol
Exact Mass321.13
IUPAC Namemethyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate
SMILESCOC(=O)C(Br)CN(CCC(C)C)CCC(C)C
InChIInChI=1S/C14H28BrNO2/c1-11(2)6-8-16(9-7-12(3)4)10-13(15)14(17)18-5/h11-13H,6-10H2,1-5H3
InChIKeyAUOYLGPWBHHXFK-UHFFFAOYSA-N
XLogP3.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate 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-[bis(2-hydroxyethyl)amino]-2-bromopropanoate
CID 81099922
methyl 3-[bis(2-methoxyethyl)amino]-2-bromopropanoate
CID 81099418
methyl 2-bromo-3-[ethyl(2-methoxyethyl)amino]propanoate
CID 81099300
methyl 2-bromo-3-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanoate
CID 81100726
methyl 2-bromo-3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]propanoate
CID 81099763
methyl 2-bromo-3-(6-methylheptan-2-ylamino)propanoate
CID 103247206
ethyl 3-[bis(3-methylbutyl)amino]-2-(ethylamino)propanoate
CID 107870945
methyl (2S)-2-bromotetradecanoate
CID 95858647
methyl (2S)-3-(dipropylamino)-2-methylpropanoate
CID 92938899
methyl 3-(dipropylamino)-2-methylpropanoate
CID 3015534
methyl 4-[ethyl(2-methylpropyl)amino]-2-(methylamino)butanoate
CID 63029585
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826

Frequently Asked Questions

What is the IUPAC name of methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate?
The IUPAC name of methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate (CID 114011184) is methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate.
What is the SMILES notation for methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate?
The canonical SMILES for methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate is COC(=O)C(Br)CN(CCC(C)C)CCC(C)C.
What is the InChIKey of methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate?
The InChIKey is AUOYLGPWBHHXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNO2/c1-11(2)6-8-16(9-7-12(3)4)10-13(15)14(17)18-5/h11-13H,6-10H2,1-5H3.
What are the key properties of methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate?
methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate has a molecular weight of 322.29 g/mol, XLogP of 3.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(3-methylbutyl)amino]-2-bromopropanoate is sourced from PubChem (CID 114011184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).