2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide

C14H22BrFN4 — CID 107536608

IUPAC2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CCCN(C)C)c(F)c1Br
InChIInChI=1S/C14H22BrFN4/c1-4-20(9-5-8-19(2)3)11-7-6-10(14(17)18)12(15)13(11)16/h6-7H,4-5,8-9H2,1-3H3,(H3,17,18)
InChIKeyXXJVBZIKGKKAQI-UHFFFAOYSA-N
MW345.26 g/mol
LogP2.65
Rot. Bonds7

About 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide

2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide (PubChem CID 107536608) has the molecular formula C14H22BrFN4 and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
PubChem CID107536608
Molecular FormulaC14H22BrFN4
Molecular Weight345.26 g/mol
Exact Mass344.10
IUPAC Name2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CC)CCCN(C)C)c(F)c1Br
InChIInChI=1S/C14H22BrFN4/c1-4-20(9-5-8-19(2)3)11-7-6-10(14(17)18)12(15)13(11)16/h6-7H,4-5,8-9H2,1-3H3,(H3,17,18)
InChIKeyXXJVBZIKGKKAQI-UHFFFAOYSA-N
XLogP2.65
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarbothioamide
CID 107535474
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
2-bromo-4-[ethyl(pyridin-2-ylmethyl)amino]-3-fluorobenzenecarboximidamide
CID 107536550
2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 107536524
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
4-[bis(cyclopropylmethyl)amino]-2-bromo-3-fluorobenzenecarboximidamide
CID 107536514
2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 107536523
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 107536349
2-bromo-4-[ethyl(1-methoxypropan-2-yl)amino]-3-fluorobenzenecarboximidamide
CID 107536427
2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
2-[butyl(ethyl)amino]-5-fluorobenzenecarboximidamide
CID 55234106
2-bromo-4-[2-ethoxyethyl(ethyl)amino]-3-fluorobenzenecarbothioamide
CID 107535123

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide (CID 107536608) is 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CC)CCCN(C)C)c(F)c1Br.
What is the InChIKey of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide?
The InChIKey is XXJVBZIKGKKAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN4/c1-4-20(9-5-8-19(2)3)11-7-6-10(14(17)18)12(15)13(11)16/h6-7H,4-5,8-9H2,1-3H3,(H3,17,18).
What are the key properties of 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide?
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide has a molecular weight of 345.26 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzenecarboximidamide is sourced from PubChem (CID 107536608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).