N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine

C16H22ClNO2 — CID 63464221

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
SMILESCC1CCC(CNCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H22ClNO2/c1-11-2-4-12(5-3-11)8-18-9-13-6-14(17)16-15(7-13)19-10-20-16/h6-7,11-12,18H,2-5,8-10H2,1H3
InChIKeyRMCGRZMAYXRDFY-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.98
Rot. Bonds4

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine (PubChem CID 63464221) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
PubChem CID63464221
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
SMILESCC1CCC(CNCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H22ClNO2/c1-11-2-4-12(5-3-11)8-18-9-13-6-14(17)16-15(7-13)19-10-20-16/h6-7,11-12,18H,2-5,8-10H2,1H3
InChIKeyRMCGRZMAYXRDFY-UHFFFAOYSA-N
XLogP3.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107166621
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411697
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454425
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
CID 106309295
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039461
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515128
1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol
CID 106290858
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-cyclopentyloxyethanamine
CID 63825313

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine (CID 63464221) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine is CC1CCC(CNCc2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine?
The InChIKey is RMCGRZMAYXRDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-2-4-12(5-3-11)8-18-9-13-6-14(17)16-15(7-13)19-10-20-16/h6-7,11-12,18H,2-5,8-10H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine has a molecular weight of 295.81 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine is sourced from PubChem (CID 63464221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).