(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine

C18H20BrFN2O2 — CID 52505689

IUPAC(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)[C@H](CNCc1cc(Br)c2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C18H20BrFN2O2/c1-22(2)16(13-4-3-5-14(20)8-13)10-21-9-12-6-15(19)18-17(7-12)23-11-24-18/h3-8,16,21H,9-11H2,1-2H3/t16-/m1/s1
InChIKeyMNHYZZGTKYUNEV-MRXNPFEDSA-N
MW395.27 g/mol
LogP3.71
Rot. Bonds6

About (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine

(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 52505689) has the molecular formula C18H20BrFN2O2 and a molecular weight of 395.27 g/mol. Its IUPAC name is (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID52505689
Molecular FormulaC18H20BrFN2O2
Molecular Weight395.27 g/mol
Exact Mass394.07
IUPAC Name(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)[C@H](CNCc1cc(Br)c2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C18H20BrFN2O2/c1-22(2)16(13-4-3-5-14(20)8-13)10-21-9-12-6-15(19)18-17(7-12)23-11-24-18/h3-8,16,21H,9-11H2,1-2H3/t16-/m1/s1
InChIKeyMNHYZZGTKYUNEV-MRXNPFEDSA-N
XLogP3.71
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 86978924
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
(1S)-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(4-fluorophenyl)ethanamine
CID 30614726
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
CID 124513007
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731625
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-chloro-5-fluoroaniline
CID 107527697
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylaniline
CID 43326606
2-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476848
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 30612118
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 55378485
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956

Frequently Asked Questions

What is the IUPAC name of (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine (CID 52505689) is (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine is CN(C)[C@H](CNCc1cc(Br)c2c(c1)OCO2)c1cccc(F)c1.
What is the InChIKey of (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is MNHYZZGTKYUNEV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H20BrFN2O2/c1-22(2)16(13-4-3-5-14(20)8-13)10-21-9-12-6-15(19)18-17(7-12)23-11-24-18/h3-8,16,21H,9-11H2,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine?
(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 395.27 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 52505689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).