1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol

C16H22BrNO3 — CID 65115129

IUPAC1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNCc2cc(Br)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H22BrNO3/c1-11-2-4-16(19,5-3-11)9-18-8-12-6-13(17)15-14(7-12)20-10-21-15/h6-7,11,18-19H,2-5,8-10H2,1H3
InChIKeyXCIPTITVQHWHJT-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.21
Rot. Bonds4

About 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol

1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 65115129) has the molecular formula C16H22BrNO3 and a molecular weight of 356.26 g/mol. Its IUPAC name is 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
PubChem CID65115129
Molecular FormulaC16H22BrNO3
Molecular Weight356.26 g/mol
Exact Mass355.08
IUPAC Name1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNCc2cc(Br)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H22BrNO3/c1-11-2-4-16(19,5-3-11)9-18-8-12-6-13(17)15-14(7-12)20-10-21-15/h6-7,11,18-19H,2-5,8-10H2,1H3
InChIKeyXCIPTITVQHWHJT-UHFFFAOYSA-N
XLogP3.21
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63934545
3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol
CID 103848371
2-bromo-4-[[(1-hydroxy-4-methylcyclohexyl)methylamino]methyl]phenol
CID 65117949
1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
CID 65123381
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
2-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-N-cyclopropylacetamide
CID 43430506
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
1-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1-cyclopropylcyclopropyl)methyl]methanamine
CID 103838588
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720725

Frequently Asked Questions

What is the IUPAC name of 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol (CID 65115129) is 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNCc2cc(Br)c3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is XCIPTITVQHWHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO3/c1-11-2-4-16(19,5-3-11)9-18-8-12-6-13(17)15-14(7-12)20-10-21-15/h6-7,11,18-19H,2-5,8-10H2,1H3.
What are the key properties of 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol?
1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 356.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 65115129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).