methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate

C15H20BrNO2 — CID 102766910

IUPACmethyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCC(C)C2)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-10-3-6-13(7-10)17-9-12-5-4-11(8-14(12)16)15(18)19-2/h4-5,8,10,13,17H,3,6-7,9H2,1-2H3
InChIKeyNHIOSICGGBAPSD-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.51
Rot. Bonds4

About methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate

methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate (PubChem CID 102766910) has the molecular formula C15H20BrNO2 and a molecular weight of 326.23 g/mol. Its IUPAC name is methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
PubChem CID102766910
Molecular FormulaC15H20BrNO2
Molecular Weight326.23 g/mol
Exact Mass325.07
IUPAC Namemethyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC2CCC(C)C2)c(Br)c1
InChIInChI=1S/C15H20BrNO2/c1-10-3-6-13(7-10)17-9-12-5-4-11(8-14(12)16)15(18)19-2/h4-5,8,10,13,17H,3,6-7,9H2,1-2H3
InChIKeyNHIOSICGGBAPSD-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[[(1-oxothian-4-yl)amino]methyl]benzoate
CID 102766865
methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate
CID 102765436
methyl 3-bromo-4-[(2,6-dimethylpiperidin-1-yl)methyl]benzoate
CID 102766971
3-bromo-4-[(cyclopropylamino)methyl]benzoic acid
CID 103230289
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[(2,2-dicyclopropylethylamino)methyl]benzoate
CID 102766729
trans-(1S,3S)-N-[(2-bromophenyl)methyl]-3-methylcyclopentan-1-amine
CID 95376467
3-bromo-4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 103245649
methyl 3-bromo-4-[(3-methylpiperidin-1-yl)methyl]benzoate
CID 102766941
methyl 3-bromo-4-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]benzoate
CID 102766202
methyl 4-[(1-adamantylmethylamino)methyl]-3-bromobenzoate
CID 146371286
methyl 4-(aminomethyl)-3-bromobenzoate
CID 53419661

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate (CID 102766910) is methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC2CCC(C)C2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate?
The InChIKey is NHIOSICGGBAPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO2/c1-10-3-6-13(7-10)17-9-12-5-4-11(8-14(12)16)15(18)19-2/h4-5,8,10,13,17H,3,6-7,9H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate?
methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate has a molecular weight of 326.23 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[[(3-methylcyclopentyl)amino]methyl]benzoate is sourced from PubChem (CID 102766910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).