1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol

C16H22ClNO3 — CID 65123381

IUPAC1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCc2cc(Cl)c3c(c2)OCO3)CCCCCC1
InChIInChI=1S/C16H22ClNO3/c17-13-7-12(8-14-15(13)21-11-20-14)9-18-10-16(19)5-3-1-2-4-6-16/h7-8,18-19H,1-6,9-11H2
InChIKeyVHCJGQIQABJAFB-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.24
Rot. Bonds4

About 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol

1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol (PubChem CID 65123381) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
PubChem CID65123381
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Name1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
SMILESOC1(CNCc2cc(Cl)c3c(c2)OCO3)CCCCCC1
InChIInChI=1S/C16H22ClNO3/c17-13-7-12(8-14-15(13)21-11-20-14)9-18-10-16(19)5-3-1-2-4-6-16/h7-8,18-19H,1-6,9-11H2
InChIKeyVHCJGQIQABJAFB-UHFFFAOYSA-N
XLogP3.24
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol with MolForge

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Related Compounds

1-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]cyclopentan-1-ol
CID 63934749
4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol
CID 78928490
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-methylcyclopentan-1-amine
CID 61365570
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104759652
1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-4-methylcyclohexan-1-ol
CID 65115129
3-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]oxolan-3-ol
CID 103848371
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750205
1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 62538939
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
1-[[(7-bromo-1,3-benzodioxol-5-yl)methylamino]methyl]-3-methylcyclohexan-1-ol
CID 63934545
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077

Frequently Asked Questions

What is the IUPAC name of 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol (CID 65123381) is 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol is OC1(CNCc2cc(Cl)c3c(c2)OCO3)CCCCCC1.
What is the InChIKey of 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol?
The InChIKey is VHCJGQIQABJAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c17-13-7-12(8-14-15(13)21-11-20-14)9-18-10-16(19)5-3-1-2-4-6-16/h7-8,18-19H,1-6,9-11H2.
What are the key properties of 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol?
1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol has a molecular weight of 311.81 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 65123381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).