4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine

C15H25BrFN3 — CID 102991268

IUPAC4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine
SMILESCCN(CC)CCCN(CC)c1cc(F)c(Br)cc1N
InChIInChI=1S/C15H25BrFN3/c1-4-19(5-2)8-7-9-20(6-3)15-11-13(17)12(16)10-14(15)18/h10-11H,4-9,18H2,1-3H3
InChIKeyXDMQOFDPYWTWKG-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.73
Rot. Bonds8

About 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine

4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine (PubChem CID 102991268) has the molecular formula C15H25BrFN3 and a molecular weight of 346.29 g/mol. Its IUPAC name is 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine
PubChem CID102991268
Molecular FormulaC15H25BrFN3
Molecular Weight346.29 g/mol
Exact Mass345.12
IUPAC Name4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine
SMILESCCN(CC)CCCN(CC)c1cc(F)c(Br)cc1N
InChIInChI=1S/C15H25BrFN3/c1-4-19(5-2)8-7-9-20(6-3)15-11-13(17)12(16)10-14(15)18/h10-11H,4-9,18H2,1-3H3
InChIKeyXDMQOFDPYWTWKG-UHFFFAOYSA-N
XLogP3.73
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.73
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

2-N-[3-(diethylamino)propyl]-2-N-ethyl-4-fluorobenzene-1,2-diamine
CID 102991223
4-bromo-5-fluoro-1-N-propyl-1-N-(2,2,2-trifluoroethyl)benzene-1,2-diamine
CID 66109551
4-bromo-1-N-[2-(diethylamino)ethyl]-5-fluorobenzene-1,2-diamine
CID 66111855
4-bromo-1-N-[2-(dimethylamino)ethyl]-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66111537
2-N-[3-(diethylamino)propyl]-2-N-ethyl-3,4-difluorobenzene-1,2-diamine
CID 102991239
4-[3-(diethylamino)propyl-ethylamino]-3-fluorobenzaldehyde
CID 102994591
4-bromo-1-N-ethyl-5-fluoro-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 66110346
5-amino-4-[ethyl(3-hydroxypropyl)amino]-2-fluorobenzoic acid
CID 113468587
N'-[(3-bromo-4-fluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 102996193
3-N-[3-(diethylamino)propyl]-3-N-ethyl-2-methylbenzene-1,3-diamine
CID 102991274
3-(2-amino-4-bromo-5-fluoro-N-propan-2-ylanilino)propan-1-ol
CID 66109547
4-bromo-2-N-[2-(dimethylamino)ethyl]-5-fluoro-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 116735743

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine (CID 102991268) is 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine is CCN(CC)CCCN(CC)c1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine?
The InChIKey is XDMQOFDPYWTWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrFN3/c1-4-19(5-2)8-7-9-20(6-3)15-11-13(17)12(16)10-14(15)18/h10-11H,4-9,18H2,1-3H3.
What are the key properties of 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine?
4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine has a molecular weight of 346.29 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-[3-(diethylamino)propyl]-1-N-ethyl-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 102991268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).