(3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine

C14H20BrF2N3 — CID 106942947

IUPAC(3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine
SMILESCN1CCCN(C)C(C(N)c2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C14H20BrF2N3/c1-19-6-3-7-20(2)11(8-19)14(18)12-10(16)5-4-9(15)13(12)17/h4-5,11,14H,3,6-8,18H2,1-2H3
InChIKeyTYVIFAHFYJLUGQ-UHFFFAOYSA-N
MW348.24 g/mol
LogP2.36
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine

(3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine (PubChem CID 106942947) has the molecular formula C14H20BrF2N3 and a molecular weight of 348.24 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine
PubChem CID106942947
Molecular FormulaC14H20BrF2N3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Name(3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine
SMILESCN1CCCN(C)C(C(N)c2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C14H20BrF2N3/c1-19-6-3-7-20(2)11(8-19)14(18)12-10(16)5-4-9(15)13(12)17/h4-5,11,14H,3,6-8,18H2,1-2H3
InChIKeyTYVIFAHFYJLUGQ-UHFFFAOYSA-N
XLogP2.36
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-(3-bromo-2,6-difluorophenyl)-cyclobutylmethanamine
CID 131561213
[(5-bromo-2-fluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methyl]hydrazine
CID 105261300
(3-bromo-2,6-difluorophenyl)-(4,4-dimethylcyclohexyl)methanamine
CID 106942605
(1,4-dimethylpiperazin-2-yl)-(2-fluoro-4,6-dimethylphenyl)methanamine
CID 106881778
(4-chlorophenyl)-(1,4-dimethylpiperazin-2-yl)methanamine
CID 79658672
(3-bromo-2,6-difluorophenyl)-(thiolan-3-yl)methanamine
CID 106944590
(3-bromo-2,6-difluorophenyl)-(thiolan-2-yl)methanamine
CID 106942888
1-(3-bromo-2,6-difluorophenyl)-N-methyl-1-(4-methylmorpholin-2-yl)methanamine
CID 106942771
(3-bromo-2,6-difluorophenyl)-(2,3-dihydro-1H-inden-2-yl)methanamine
CID 106942637
[(2-bromo-6-chlorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methyl]hydrazine
CID 114269213
(1,4-dimethyl-1,4-diazepan-2-yl)-(2-propoxyphenyl)methanamine
CID 104660642
1-benzofuran-2-yl-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine
CID 114730606

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine (CID 106942947) is (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine is CN1CCCN(C)C(C(N)c2c(F)ccc(Br)c2F)C1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine?
The InChIKey is TYVIFAHFYJLUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2N3/c1-19-6-3-7-20(2)11(8-19)14(18)12-10(16)5-4-9(15)13(12)17/h4-5,11,14H,3,6-8,18H2,1-2H3.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine?
(3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine has a molecular weight of 348.24 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(1,4-dimethyl-1,4-diazepan-2-yl)methanamine is sourced from PubChem (CID 106942947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).