methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate

C15H22BrNO2 — CID 115253420

IUPACmethyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate
SMILESCOC(=O)C(CN(C)Cc1ccccc1Br)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-11(2)13(15(18)19-4)10-17(3)9-12-7-5-6-8-14(12)16/h5-8,11,13H,9-10H2,1-4H3
InChIKeyQFNQCUGIWFZABL-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.33
Rot. Bonds6

About methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate

methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate (PubChem CID 115253420) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate
PubChem CID115253420
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Namemethyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate
SMILESCOC(=O)C(CN(C)Cc1ccccc1Br)C(C)C
InChIInChI=1S/C15H22BrNO2/c1-11(2)13(15(18)19-4)10-17(3)9-12-7-5-6-8-14(12)16/h5-8,11,13H,9-10H2,1-4H3
InChIKeyQFNQCUGIWFZABL-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[(2-bromophenyl)methyl-methylamino]propanoate
CID 60705715
1-N-[(2-bromophenyl)methyl]-1-N,3-dimethylbutane-1,2-diamine
CID 61420053
1-N-[(2-bromophenyl)methyl]-1-N,2-N-dimethylpropane-1,2-diamine
CID 62633676
1-amino-3-[(2-bromophenyl)methyl-methylamino]propan-2-ol
CID 61416139
2-bromo-N-[(2-bromophenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80690713
methyl 3-[(2-bromophenyl)methyl-methylamino]-2,2-dimethylpropanoate
CID 79619948
methyl 3-[(2-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoate
CID 62012083
1-[(2-bromophenyl)methyl-methylamino]butan-2-ol
CID 61416488
1-[(2-bromophenyl)methyl-methylamino]-3-(methylamino)propan-2-ol
CID 61416140
N'-[(2-bromophenyl)methyl]-N'-methyl-1-phenylethane-1,2-diamine
CID 61420149
methyl 2-[(2-bromophenyl)methylamino]propanoate
CID 60691069
3-[(2-bromophenyl)methyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 63901849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate?
The IUPAC name of methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate (CID 115253420) is methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate is COC(=O)C(CN(C)Cc1ccccc1Br)C(C)C.
What is the InChIKey of methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate?
The InChIKey is QFNQCUGIWFZABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-11(2)13(15(18)19-4)10-17(3)9-12-7-5-6-8-14(12)16/h5-8,11,13H,9-10H2,1-4H3.
What are the key properties of methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate?
methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate has a molecular weight of 328.25 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2-bromophenyl)methyl-methylamino]methyl]-3-methylbutanoate is sourced from PubChem (CID 115253420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).