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

C16H15Cl2NO2 — CID 43217095

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
SMILESCC(NCc1cc(Cl)c2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C16H15Cl2NO2/c1-10(12-3-2-4-13(17)7-12)19-8-11-5-14(18)16-15(6-11)20-9-21-16/h2-7,10,19H,8-9H2,1H3
InChIKeyAFIJDELECHOHGD-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.57
Rot. Bonds4

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

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine (PubChem CID 43217095) has the molecular formula C16H15Cl2NO2 and a molecular weight of 324.21 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
PubChem CID43217095
Molecular FormulaC16H15Cl2NO2
Molecular Weight324.21 g/mol
Exact Mass323.05
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine
SMILESCC(NCc1cc(Cl)c2c(c1)OCO2)c1cccc(Cl)c1
InChIInChI=1S/C16H15Cl2NO2/c1-10(12-3-2-4-13(17)7-12)19-8-11-5-14(18)16-15(6-11)20-9-21-16/h2-7,10,19H,8-9H2,1H3
InChIKeyAFIJDELECHOHGD-UHFFFAOYSA-N
XLogP4.57
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405385
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(2-fluorophenyl)ethanamine
CID 81370891
(1R)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-pyridin-2-ylethanamine
CID 81401977
6-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 81363015
(1S)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 81395702
1-(3-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 54940014
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
(1R)-N-[(3-chloro-4-methylphenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 106816979
(1S)-1-(3-chlorophenyl)-N-[(2,6-dichlorophenyl)methyl]ethanamine
CID 30052784
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091
methyl 2-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoate
CID 60780671

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine (CID 43217095) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine is CC(NCc1cc(Cl)c2c(c1)OCO2)c1cccc(Cl)c1.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine?
The InChIKey is AFIJDELECHOHGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO2/c1-10(12-3-2-4-13(17)7-12)19-8-11-5-14(18)16-15(6-11)20-9-21-16/h2-7,10,19H,8-9H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chlorophenyl)ethanamine has a molecular weight of 324.21 g/mol, XLogP of 4.57, 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-(3-chlorophenyl)ethanamine is sourced from PubChem (CID 43217095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).