4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine

C14H23BrFN3 — CID 116735743

IUPAC4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(CCN(C)C)c1cc(Br)c(F)cc1N
InChIInChI=1S/C14H23BrFN3/c1-10(2)9-19(6-5-18(3)4)14-7-11(15)12(16)8-13(14)17/h7-8,10H,5-6,9,17H2,1-4H3
InChIKeyOCJPXYYKBZFSCH-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.19
Rot. Bonds6

About 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine

4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine (PubChem CID 116735743) has the molecular formula C14H23BrFN3 and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
PubChem CID116735743
Molecular FormulaC14H23BrFN3
Molecular Weight332.26 g/mol
Exact Mass331.11
IUPAC Name4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
SMILESCC(C)CN(CCN(C)C)c1cc(Br)c(F)cc1N
InChIInChI=1S/C14H23BrFN3/c1-10(2)9-19(6-5-18(3)4)14-7-11(15)12(16)8-13(14)17/h7-8,10H,5-6,9,17H2,1-4H3
InChIKeyOCJPXYYKBZFSCH-UHFFFAOYSA-N
XLogP3.19
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[2-(dimethylamino)ethyl]-4-fluoro-5-methoxy-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 63597494
4-chloro-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-(2-methylpropyl)benzene-1,2-diamine
CID 66077630
4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66111537
4-bromo-2-N-cyclopropyl-5-fluoro-2-N-(3-methylbutyl)benzene-1,2-diamine
CID 116735733
4-N-[2-(dimethylamino)ethyl]-4-N-(2-methylpropyl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747555
4-bromo-2-N-(1-cyclopropylethyl)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 116735526
4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 66109551
2-amino-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]benzenesulfonamide
CID 79466499
4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine
CID 116735685
4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine
CID 102991268
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzonitrile
CID 107533490
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine (CID 116735743) is 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine is CC(C)CN(CCN(C)C)c1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine?
The InChIKey is OCJPXYYKBZFSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrFN3/c1-10(2)9-19(6-5-18(3)4)14-7-11(15)12(16)8-13(14)17/h7-8,10H,5-6,9,17H2,1-4H3.
What are the key properties of 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine?
4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine has a molecular weight of 332.26 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 116735743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).