1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine

C16H26BrFN2 — CID 79063157

IUPAC1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
SMILESCCNC(Cc1ccc(F)c(Br)c1)C(C)(CC)N(C)C
InChIInChI=1S/C16H26BrFN2/c1-6-16(3,20(4)5)15(19-7-2)11-12-8-9-14(18)13(17)10-12/h8-10,15,19H,6-7,11H2,1-5H3
InChIKeyZIRGIWDPWYFWCR-UHFFFAOYSA-N
MW345.30 g/mol
LogP3.84
Rot. Bonds7

About 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine

1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine (PubChem CID 79063157) has the molecular formula C16H26BrFN2 and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
PubChem CID79063157
Molecular FormulaC16H26BrFN2
Molecular Weight345.30 g/mol
Exact Mass344.13
IUPAC Name1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
SMILESCCNC(Cc1ccc(F)c(Br)c1)C(C)(CC)N(C)C
InChIInChI=1S/C16H26BrFN2/c1-6-16(3,20(4)5)15(19-7-2)11-12-8-9-14(18)13(17)10-12/h8-10,15,19H,6-7,11H2,1-5H3
InChIKeyZIRGIWDPWYFWCR-UHFFFAOYSA-N
XLogP3.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine with MolForge

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methoxy-3-methylpentan-2-amine
CID 116757954
1-(4-bromophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79064098
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
CID 115818488
1-(2-bromo-5-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063287
1-(2,5-difluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79064460
1-(3-bromo-4-fluorophenyl)-3-ethyl-2-N,3-N,3-N-trimethylpentane-2,3-diamine
CID 79062520
1-(2,3-difluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063285
1-(3-chloro-4-fluorophenyl)-2-N,3-diethyl-3-N,3-N-dimethylpentane-2,3-diamine
CID 103040221
1-(3-bromo-4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053276
1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063659
2-N-ethyl-1-(4-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053308
3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 63401426

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine (CID 79063157) is 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine is CCNC(Cc1ccc(F)c(Br)c1)C(C)(CC)N(C)C.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
The InChIKey is ZIRGIWDPWYFWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrFN2/c1-6-16(3,20(4)5)15(19-7-2)11-12-8-9-14(18)13(17)10-12/h8-10,15,19H,6-7,11H2,1-5H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine has a molecular weight of 345.30 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine is sourced from PubChem (CID 79063157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).