methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate

C16H25BrN2O2 — CID 102766625

IUPACmethyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
SMILESCCN(CC)CC(C)NCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C16H25BrN2O2/c1-5-19(6-2)11-12(3)18-10-14-8-7-13(9-15(14)17)16(20)21-4/h7-9,12,18H,5-6,10-11H2,1-4H3
InChIKeyCMMCVBHQGGHDPW-UHFFFAOYSA-N
MW357.29 g/mol
LogP3.06
Rot. Bonds8

About methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate

methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate (PubChem CID 102766625) has the molecular formula C16H25BrN2O2 and a molecular weight of 357.29 g/mol. Its IUPAC name is methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
PubChem CID102766625
Molecular FormulaC16H25BrN2O2
Molecular Weight357.29 g/mol
Exact Mass356.11
IUPAC Namemethyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate
SMILESCCN(CC)CC(C)NCc1ccc(C(=O)OC)cc1Br
InChIInChI=1S/C16H25BrN2O2/c1-5-19(6-2)11-12(3)18-10-14-8-7-13(9-15(14)17)16(20)21-4/h7-9,12,18H,5-6,10-11H2,1-4H3
InChIKeyCMMCVBHQGGHDPW-UHFFFAOYSA-N
XLogP3.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-bromo-4-[(pentan-2-ylamino)methyl]benzoate
CID 102766410
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 102766596
methyl 3-bromo-4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzoate
CID 122467504
methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)amino]methyl]-3-bromobenzoate
CID 106344845
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(1-pyridin-2-ylethylamino)methyl]benzoate
CID 102766516
methyl 3-bromo-4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]benzoate
CID 102766785
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
2-N-[(2-bromo-5-methoxyphenyl)methyl]-1-N,1-N-diethylpropane-1,2-diamine
CID 65324217
methyl 4-bromo-3-(diethylaminomethyl)benzoate
CID 169410385

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate (CID 102766625) is methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate is CCN(CC)CC(C)NCc1ccc(C(=O)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate?
The InChIKey is CMMCVBHQGGHDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN2O2/c1-5-19(6-2)11-12(3)18-10-14-8-7-13(9-15(14)17)16(20)21-4/h7-9,12,18H,5-6,10-11H2,1-4H3.
What are the key properties of methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate?
methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate has a molecular weight of 357.29 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[1-(diethylamino)propan-2-ylamino]methyl]benzoate is sourced from PubChem (CID 102766625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).