methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate

C15H22BrNO2 — CID 115233542

IUPACmethyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
SMILESCOC(=O)CCCNCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO2/c1-15(2,12-6-8-13(16)9-7-12)11-17-10-4-5-14(18)19-3/h6-9,17H,4-5,10-11H2,1-3H3
InChIKeyPFWJXTHUFBWJAG-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.27
Rot. Bonds7

About methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate

methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate (PubChem CID 115233542) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
PubChem CID115233542
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Namemethyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
SMILESCOC(=O)CCCNCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C15H22BrNO2/c1-15(2,12-6-8-13(16)9-7-12)11-17-10-4-5-14(18)19-3/h6-9,17H,4-5,10-11H2,1-3H3
InChIKeyPFWJXTHUFBWJAG-UHFFFAOYSA-N
XLogP3.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-methyl-2-(1H-pyrrol-3-yl)propyl]amino]butanoate
CID 115233545
methyl 4-[(2-methyl-2-pyridin-3-ylpropyl)amino]butanoate
CID 115233553
methyl 4-(2,2-dimethylpropylamino)butanoate
CID 61168407
4-[[2-methyl-2-(4-methylphenyl)propyl]amino]butanoic acid
CID 115218819
2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
CID 115224463
methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate
CID 115233497
methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
CID 107737813
3-[[2-(4-bromophenyl)-2-methylpropyl]amino]-2,2-dimethylpropan-1-ol
CID 115135576
N'-[2-(4-bromophenyl)-2-methylpropyl]-2,2-dimethylbutane-1,4-diamine
CID 115205088
methyl 4-[[1-(4-bromophenyl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]butanoate
CID 163290959
N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide
CID 115168128
methyl 5-[6-(6-methoxy-2-methyl-6-oxohexan-2-yl)anthracen-2-yl]-5-methylhexanoate
CID 23180142

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate (CID 115233542) is methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate is COC(=O)CCCNCC(C)(C)c1ccc(Br)cc1.
What is the InChIKey of methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate?
The InChIKey is PFWJXTHUFBWJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-15(2,12-6-8-13(16)9-7-12)11-17-10-4-5-14(18)19-3/h6-9,17H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate?
methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate has a molecular weight of 328.25 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate is sourced from PubChem (CID 115233542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).