2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine

C16H23ClN2O2 — CID 63622574

IUPAC2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine
SMILESCC1CCCN(C(CN)c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H23ClN2O2/c1-11-3-2-5-19(6-4-11)14(9-18)12-7-13(17)16-15(8-12)20-10-21-16/h7-8,11,14H,2-6,9-10,18H2,1H3
InChIKeyPXIHHVZJCJUHRQ-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.19
Rot. Bonds3

About 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine

2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine (PubChem CID 63622574) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine.

Molecular Properties

Compound Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine
PubChem CID63622574
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine
SMILESCC1CCCN(C(CN)c2cc(Cl)c3c(c2)OCO3)CC1
InChIInChI=1S/C16H23ClN2O2/c1-11-3-2-5-19(6-4-11)14(9-18)12-7-13(17)16-15(8-12)20-10-21-16/h7-8,11,14H,2-6,9-10,18H2,1H3
InChIKeyPXIHHVZJCJUHRQ-UHFFFAOYSA-N
XLogP3.19
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)ethanamine
CID 43143852
2-(3,4-dichlorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 55248238
3-(7-chloro-1,3-benzodioxol-5-yl)-3-pyrrolidin-1-ylpropanoic acid
CID 64528915
3-(7-chloro-1,3-benzodioxol-5-yl)-3-piperidin-1-ylpropanoic acid
CID 64527595
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(1,4-oxazepan-4-yl)ethanamine
CID 62986904
(2S)-2-(3,5-dichlorophenyl)-2-[(3S)-3-methylpiperidin-1-yl]ethanamine
CID 124552547
2-(3-fluorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 63622193
2-(5-chloro-2-fluorophenyl)-2-(4-methylazepan-1-yl)ethanamine
CID 114843187
1-(7-chloro-1,3-benzodioxol-5-yl)-N-cycloheptylethane-1,2-diamine
CID 65381952
2-(1,3-benzodioxol-5-yl)-2-(3-ethylpiperidin-1-yl)ethanamine
CID 43584359
(2S)-2-(3-chlorophenyl)-2-(4-methylpiperidin-1-yl)ethanamine
CID 93489474
2-(3-chloro-4-methylphenyl)-2-(4-propan-2-ylazepan-1-yl)ethanamine
CID 106817440

Frequently Asked Questions

What is the IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine?
The IUPAC name of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine (CID 63622574) is 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine.
What is the SMILES notation for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine?
The canonical SMILES for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine is CC1CCCN(C(CN)c2cc(Cl)c3c(c2)OCO3)CC1.
What is the InChIKey of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine?
The InChIKey is PXIHHVZJCJUHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-11-3-2-5-19(6-4-11)14(9-18)12-7-13(17)16-15(8-12)20-10-21-16/h7-8,11,14H,2-6,9-10,18H2,1H3.
What are the key properties of 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine?
2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine has a molecular weight of 310.83 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-chloro-1,3-benzodioxol-5-yl)-2-(4-methylazepan-1-yl)ethanamine is sourced from PubChem (CID 63622574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).