N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

C13H20BrFN2 — CID 2846037

IUPACN'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCN(CCN(C)C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H20BrFN2/c1-4-17(8-7-16(2)3)10-11-5-6-13(15)12(14)9-11/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyJNGMYVZPGOFBJN-UHFFFAOYSA-N
MW303.22 g/mol
LogP2.97
Rot. Bonds6

About N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine

N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (PubChem CID 2846037) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
PubChem CID2846037
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC NameN'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
SMILESCCN(CCN(C)C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H20BrFN2/c1-4-17(8-7-16(2)3)10-11-5-6-13(15)12(14)9-11/h5-6,9H,4,7-8,10H2,1-3H3
InChIKeyJNGMYVZPGOFBJN-UHFFFAOYSA-N
XLogP2.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
N-[(3-bromo-4-fluorophenyl)methyl]-N-ethylbutan-1-amine
CID 55220419
N'-[(3-bromophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine
CID 782623
N-[(3-bromo-4-fluorophenyl)methyl]-N-(2-chloroethyl)butan-1-amine
CID 63389228
2-[(3-bromo-4-fluorophenyl)methyl-ethylamino]-N-methylacetamide
CID 61067005
N-[(3-bromo-4-fluorophenyl)methyl]-N,3-dimethylbutan-2-amine
CID 55138167
2-[(3-bromo-4-fluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 55246136
N-[(4-bromo-3-fluorophenyl)methyl]-N-methylethanamine
CID 130683573
N-[(3,4-difluorophenyl)methyl]-N-propylpropan-1-amine
CID 78821646
N'-ethyl-N,N-dimethyl-N'-[(4-propan-2-ylphenyl)methyl]ethane-1,2-diamine
CID 782609
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991
ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631

Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine (CID 2846037) is N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is CCN(CCN(C)C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
The InChIKey is JNGMYVZPGOFBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-4-17(8-7-16(2)3)10-11-5-6-13(15)12(14)9-11/h5-6,9H,4,7-8,10H2,1-3H3.
What are the key properties of N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine?
N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine has a molecular weight of 303.22 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-fluorophenyl)methyl]-N'-ethyl-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 2846037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).