4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid

C15H18BrNO4 — CID 120509812

IUPAC4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(Br)c3c(c2)OCO3)CC1
InChIInChI=1S/C15H18BrNO4/c16-12-5-9(6-13-14(12)21-8-20-13)7-17-11-3-1-10(2-4-11)15(18)19/h5-6,10-11,17H,1-4,7-8H2,(H,18,19)
InChIKeyDXNCXQOBAZDCEE-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.91
Rot. Bonds4

About 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid

4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid (PubChem CID 120509812) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
PubChem CID120509812
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(NCc2cc(Br)c3c(c2)OCO3)CC1
InChIInChI=1S/C15H18BrNO4/c16-12-5-9(6-13-14(12)21-8-20-13)7-17-11-3-1-10(2-4-11)15(18)19/h5-6,10-11,17H,1-4,7-8H2,(H,18,19)
InChIKeyDXNCXQOBAZDCEE-UHFFFAOYSA-N
XLogP2.91
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]thian-4-amine
CID 115593290
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
CID 43430506
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
4-[(2-bromo-4,5-difluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 122034213
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728524
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-(oxolan-2-yl)acetamide
CID 47078542
4-[(6-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid
CID 120509635
4-[(2-bromophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810049
cyclopropyl-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]methanone
CID 56808723
4-[[3-bromo-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509886
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylcyclopentan-1-amine
CID 115652898
4-[(2-bromo-5-fluorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 60810202

Frequently Asked Questions

What is the IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid (CID 120509812) is 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(NCc2cc(Br)c3c(c2)OCO3)CC1.
What is the InChIKey of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is DXNCXQOBAZDCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-12-5-9(6-13-14(12)21-8-20-13)7-17-11-3-1-10(2-4-11)15(18)19/h5-6,10-11,17H,1-4,7-8H2,(H,18,19).
What are the key properties of 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid?
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120509812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).