1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine

C14H23BrFN3 — CID 65383347

IUPAC1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine
SMILESCCN(CC)CCNC(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H23BrFN3/c1-3-19(4-2)8-7-18-14(10-17)11-5-6-13(16)12(15)9-11/h5-6,9,14,18H,3-4,7-8,10,17H2,1-2H3
InChIKeyPNXZUEJXJBLCEE-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.52
Rot. Bonds8

About 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine (PubChem CID 65383347) has the molecular formula C14H23BrFN3 and a molecular weight of 332.26 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine
PubChem CID65383347
Molecular FormulaC14H23BrFN3
Molecular Weight332.26 g/mol
Exact Mass331.11
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine
SMILESCCN(CC)CCNC(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H23BrFN3/c1-3-19(4-2)8-7-18-14(10-17)11-5-6-13(16)12(15)9-11/h5-6,9,14,18H,3-4,7-8,10,17H2,1-2H3
InChIKeyPNXZUEJXJBLCEE-UHFFFAOYSA-N
XLogP2.52
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine
CID 65383976
1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912496
N-[2-(diethylamino)ethyl]-1-(6-methyl-3-pyridinyl)ethane-1,2-diamine
CID 113457103
1-(3-bromo-4-fluorophenyl)-N-(1-phenylethyl)ethane-1,2-diamine
CID 65193601
1-(3-bromo-4-fluorophenyl)-N-(2-bromophenyl)ethane-1,2-diamine
CID 65383419
N-[2-(diethylamino)ethyl]-1-(3,5-dimethoxyphenyl)ethane-1,2-diamine
CID 65383358
N-[2-(diethylamino)ethyl]-1-(4-fluoro-2-methylphenyl)ethane-1,2-diamine
CID 65384194
1-(3,4-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79093220
N',N'-diethyl-N-[1-(4-fluorophenyl)propyl]ethane-1,2-diamine
CID 43194034
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 43754836
1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269361
1-(4-chloro-3-fluorophenyl)-N-[2-(dimethylamino)ethyl]ethane-1,2-diamine
CID 65384161

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine (CID 65383347) is 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine is CCN(CC)CCNC(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine?
The InChIKey is PNXZUEJXJBLCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrFN3/c1-3-19(4-2)8-7-18-14(10-17)11-5-6-13(16)12(15)9-11/h5-6,9,14,18H,3-4,7-8,10,17H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine has a molecular weight of 332.26 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine is sourced from PubChem (CID 65383347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).