3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine

C18H20ClNO3 — CID 121445233

IUPAC3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC(Oc1cccc2c1OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3/c1-20(2)11-10-15(13-6-8-14(19)9-7-13)23-17-5-3-4-16-18(17)22-12-21-16/h3-9,15H,10-12H2,1-2H3
InChIKeyWTNZWASATKEYRL-UHFFFAOYSA-N
MW333.82 g/mol
LogP4.14
Rot. Bonds6

About 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine

3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine (PubChem CID 121445233) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine
PubChem CID121445233
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCC(Oc1cccc2c1OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C18H20ClNO3/c1-20(2)11-10-15(13-6-8-14(19)9-7-13)23-17-5-3-4-16-18(17)22-12-21-16/h3-9,15H,10-12H2,1-2H3
InChIKeyWTNZWASATKEYRL-UHFFFAOYSA-N
XLogP4.14
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Snri-H05
CID 121445232
3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N-methylpropan-1-amine;oxalic acid
CID 132256047
3-(1,3-benzodioxol-4-yloxy)-3-(3,4-dichlorophenyl)-N-methylpropan-1-amine;oxalic acid
CID 132256048
3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine;oxalic acid
CID 132256116
3-(1,3-benzodioxol-4-yloxy)-N,N-dimethyl-3-phenylpropan-1-amine;oxalic acid
CID 132256122
3-(1,3-benzodioxol-4-yloxy)-3-(3-chlorophenyl)-N,N-dimethylpropan-1-amine;oxalic acid
CID 132256128
3-(1,3-benzodioxol-4-yloxy)-3-(3-chlorophenyl)-N-methylpropan-1-amine;oxalic acid
CID 132256129
3-(1,3-benzodioxol-4-yloxy)-3-(3,4-dichlorophenyl)-N,N-dimethylpropan-1-amine;oxalic acid
CID 132256133
3-(1,3-benzodioxol-4-yloxy)-3-(2-chlorophenyl)-N,N-dimethylpropan-1-amine;oxalic acid
CID 178300824
3-(1,3-benzodioxol-4-yloxy)-3-(2-chlorophenyl)-N-methylpropan-1-amine;oxalic acid
CID 178315422
3-(1,3-benzodioxol-4-yloxy)-3-(2-fluorophenyl)-N-methylpropan-1-amine
CID 121445224
3-(1,3-benzodioxol-4-yloxy)-3-(4-fluorophenyl)-N-methylpropan-1-amine
CID 121445238

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine (CID 121445233) is 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine is CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(Cl)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine?
The InChIKey is WTNZWASATKEYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-20(2)11-10-15(13-6-8-14(19)9-7-13)23-17-5-3-4-16-18(17)22-12-21-16/h3-9,15H,10-12H2,1-2H3.
What are the key properties of 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine?
3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine has a molecular weight of 333.82 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yloxy)-3-(4-chlorophenyl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 121445233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).