3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine

C15H16BrFN2 — CID 79705882

IUPAC3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
SMILESCCN(Cc1cc(F)cc(Br)c1)c1cccc(N)c1
InChIInChI=1S/C15H16BrFN2/c1-2-19(15-5-3-4-14(18)9-15)10-11-6-12(16)8-13(17)7-11/h3-9H,2,10,18H2,1H3
InChIKeyYDEXQVZTFHDCEF-UHFFFAOYSA-N
MW323.21 g/mol
LogP4.20
Rot. Bonds4

About 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine

3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine (PubChem CID 79705882) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
PubChem CID79705882
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC Name3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
SMILESCCN(Cc1cc(F)cc(Br)c1)c1cccc(N)c1
InChIInChI=1S/C15H16BrFN2/c1-2-19(15-5-3-4-14(18)9-15)10-11-6-12(16)8-13(17)7-11/h3-9H,2,10,18H2,1H3
InChIKeyYDEXQVZTFHDCEF-UHFFFAOYSA-N
XLogP4.20
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-N-[(5-bromo-3-pyridinyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 113454392
N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-4-methylaniline
CID 79706917
N-[(3-bromo-5-fluorophenyl)methyl]-N-ethyl-2-fluoroaniline
CID 79706205
3-N-[(3-chloro-4-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine
CID 103038313
3-N-ethyl-3-N-[(4-methoxyphenyl)methyl]benzene-1,3-diamine
CID 39358271
3-N-ethyl-3-N-[(2-fluorophenyl)methyl]benzene-1,3-diamine
CID 39348291
N-[(3-bromophenyl)methyl]-N-ethyl-4-fluoroaniline
CID 63459009
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
3-N-ethyl-3-N-[(5-methyl-3-pyridinyl)methyl]benzene-1,3-diamine
CID 102881529
3-N-ethyl-3-N-propylbenzene-1,3-diamine
CID 43268426
2,6-dibromo-4-[(N-ethylanilino)methyl]aniline
CID 163436090
3-N-ethyl-3-N-(quinolin-6-ylmethyl)benzene-1,3-diamine
CID 63229505

Frequently Asked Questions

What is the IUPAC name of 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine (CID 79705882) is 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine is CCN(Cc1cc(F)cc(Br)c1)c1cccc(N)c1.
What is the InChIKey of 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine?
The InChIKey is YDEXQVZTFHDCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c1-2-19(15-5-3-4-14(18)9-15)10-11-6-12(16)8-13(17)7-11/h3-9H,2,10,18H2,1H3.
What are the key properties of 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine?
3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine has a molecular weight of 323.21 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(3-bromo-5-fluorophenyl)methyl]-3-N-ethylbenzene-1,3-diamine is sourced from PubChem (CID 79705882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).