N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

C16H23ClN2O2 — CID 114515128

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H23ClN2O2/c1-19-6-3-12(4-7-19)2-5-18-10-13-8-14(17)16-15(9-13)20-11-21-16/h8-9,12,18H,2-7,10-11H2,1H3
InChIKeyKHFGCRVODXXKBR-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.89
Rot. Bonds5

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (PubChem CID 114515128) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
PubChem CID114515128
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
SMILESCN1CCC(CCNCc2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H23ClN2O2/c1-19-6-3-12(4-7-19)2-5-18-10-13-8-14(17)16-15(9-13)20-11-21-16/h8-9,12,18H,2-7,10-11H2,1H3
InChIKeyKHFGCRVODXXKBR-UHFFFAOYSA-N
XLogP2.89
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine
CID 83009468
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61350794
N-[(4-bromo-3-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 103581684
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-cyclopentyloxyethanamine
CID 63825313
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
N-[(3-bromo-4-chlorophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 115907007
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
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

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine (CID 114515128) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is CN1CCC(CCNCc2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
The InChIKey is KHFGCRVODXXKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-19-6-3-12(4-7-19)2-5-18-10-13-8-14(17)16-15(9-13)20-11-21-16/h8-9,12,18H,2-7,10-11H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine has a molecular weight of 310.83 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine is sourced from PubChem (CID 114515128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).