4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine

C14H23BrFN3 — CID 116735685

IUPAC4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine
SMILESCC(C)CC(CN(C)C)Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C14H23BrFN3/c1-9(2)5-10(8-19(3)4)18-14-6-11(15)12(16)7-13(14)17/h6-7,9-10,18H,5,8,17H2,1-4H3
InChIKeyCLLDQEASPWKCGE-UHFFFAOYSA-N
MW332.26 g/mol
LogP3.56
Rot. Bonds6

About 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine

4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine (PubChem CID 116735685) has the molecular formula C14H23BrFN3 and a molecular weight of 332.26 g/mol. Its IUPAC name is 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine
PubChem CID116735685
Molecular FormulaC14H23BrFN3
Molecular Weight332.26 g/mol
Exact Mass331.11
IUPAC Name4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine
SMILESCC(C)CC(CN(C)C)Nc1cc(Br)c(F)cc1N
InChIInChI=1S/C14H23BrFN3/c1-9(2)5-10(8-19(3)4)18-14-6-11(15)12(16)7-13(14)17/h6-7,9-10,18H,5,8,17H2,1-4H3
InChIKeyCLLDQEASPWKCGE-UHFFFAOYSA-N
XLogP3.56
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-amino-5-bromo-4-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103106654
4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
CID 114129629
4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
CID 107814758
4-bromo-2-N-[2-[di(propan-2-yl)amino]ethyl]-5-fluorobenzene-1,2-diamine
CID 116735336
6-amino-5-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-3H-1,3-benzoxazol-2-one
CID 115425365
5-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]pyridine-2,3-diamine
CID 54963875
2-N-[4-bromo-2-(trifluoromethyl)phenyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65483418
4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine
CID 66112513
(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79247969
2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79248505
4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine
CID 89287608
4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 66109775

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine (CID 116735685) is 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine is CC(C)CC(CN(C)C)Nc1cc(Br)c(F)cc1N.
What is the InChIKey of 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine?
The InChIKey is CLLDQEASPWKCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrFN3/c1-9(2)5-10(8-19(3)4)18-14-6-11(15)12(16)7-13(14)17/h6-7,9-10,18H,5,8,17H2,1-4H3.
What are the key properties of 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine?
4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine has a molecular weight of 332.26 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 116735685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).