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

C16H17BrF2N2 — CID 106264357

IUPAC2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
SMILESCCCN(Cc1c(F)ccc(Br)c1F)c1ccccc1N
InChIInChI=1S/C16H17BrF2N2/c1-2-9-21(15-6-4-3-5-14(15)20)10-11-13(18)8-7-12(17)16(11)19/h3-8H,2,9-10,20H2,1H3
InChIKeyIWWVIDUPRQJGET-UHFFFAOYSA-N
MW355.23 g/mol
LogP4.73
Rot. Bonds5

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

2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine (PubChem CID 106264357) has the molecular formula C16H17BrF2N2 and a molecular weight of 355.23 g/mol. Its IUPAC name is 2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
PubChem CID106264357
Molecular FormulaC16H17BrF2N2
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine
SMILESCCCN(Cc1c(F)ccc(Br)c1F)c1ccccc1N
InChIInChI=1S/C16H17BrF2N2/c1-2-9-21(15-6-4-3-5-14(15)20)10-11-13(18)8-7-12(17)16(11)19/h3-8H,2,9-10,20H2,1H3
InChIKeyIWWVIDUPRQJGET-UHFFFAOYSA-N
XLogP4.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylamino]acetamide
CID 2125655
1-(3-Bromobenzyl)-4-phenylpiperazine
CID 763885
1-(3-Bromobenzyl)-4-(4-fluorophenyl)piperazine
CID 764880
1-[(3-Bromo-4-fluorophenyl)methyl]-4-phenylpiperazine
CID 765074
Cambridge id 5258404
CID 1376831
Cambridge id 5264027
CID 2173569
1-(2-Bromobenzyl)-4-(4-fluorophenyl)piperazine
CID 2838373
N-[(2-bromophenyl)methyl]-4-(4-methylpiperazin-1-yl)aniline
CID 162669423
(4-{[(3-Bromophenyl)methyl]amino}phenyl)dimethylamine
CID 927298
N-[1-(3-bromophenyl)ethyl]aniline
CID 12174317
N-(4-bromophenyl)-1-(4-fluorobenzyl)piperidin-4-amine
CID 7346266
4-Bromo-1-fluoro-2-(phenylaminomethyl)benzene
CID 28424084

Frequently Asked Questions

What is the IUPAC name of 2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine?
The IUPAC name of 2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine (CID 106264357) is 2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine is CCCN(Cc1c(F)ccc(Br)c1F)c1ccccc1N.
What is the InChIKey of 2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine?
The InChIKey is IWWVIDUPRQJGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2/c1-2-9-21(15-6-4-3-5-14(15)20)10-11-13(18)8-7-12(17)16(11)19/h3-8H,2,9-10,20H2,1H3.
What are the key properties of 2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine?
2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine has a molecular weight of 355.23 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3-bromo-2,6-difluorophenyl)methyl]-2-N-propylbenzene-1,2-diamine is sourced from PubChem (CID 106264357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).