4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine

C16H25BrF2N2 — CID 106263121

IUPAC4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H25BrF2N2/c1-4-21(5-2)10-6-7-12(3)20-11-13-15(18)9-8-14(17)16(13)19/h8-9,12,20H,4-7,10-11H2,1-3H3
InChIKeyWHLQNDJGVGWSSP-UHFFFAOYSA-N
MW363.29 g/mol
LogP4.33
Rot. Bonds9

About 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 106263121) has the molecular formula C16H25BrF2N2 and a molecular weight of 363.29 g/mol. Its IUPAC name is 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID106263121
Molecular FormulaC16H25BrF2N2
Molecular Weight363.29 g/mol
Exact Mass362.12
IUPAC Name4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C16H25BrF2N2/c1-4-21(5-2)10-6-7-12(3)20-11-13-15(18)9-8-14(17)16(13)19/h8-9,12,20H,4-7,10-11H2,1-3H3
InChIKeyWHLQNDJGVGWSSP-UHFFFAOYSA-N
XLogP4.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.29
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N'-[(3-bromo-2,6-difluorophenyl)methyl]-N,N,N'-triethylpropane-1,3-diamine
CID 106269278
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 106263758
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylbutan-1-amine
CID 106268403
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
CID 106263388
2-[(3-bromo-2,6-difluorophenyl)methylamino]-N-ethyl-N-methylpropanamide
CID 106263803
4-N-[(4,5-dibromothiophen-2-yl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 102830415
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106263340
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-methoxybutan-2-amine
CID 114165683

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine (CID 106263121) is 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)NCc1c(F)ccc(Br)c1F.
What is the InChIKey of 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is WHLQNDJGVGWSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrF2N2/c1-4-21(5-2)10-6-7-12(3)20-11-13-15(18)9-8-14(17)16(13)19/h8-9,12,20H,4-7,10-11H2,1-3H3.
What are the key properties of 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 363.29 g/mol, XLogP of 4.33, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 106263121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).