1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane

C13H19BrClN3 — CID 114087717

IUPAC1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane
SMILESCC1CN(C)CCCN1c1ncc(Br)cc1CCl
InChIInChI=1S/C13H19BrClN3/c1-10-9-17(2)4-3-5-18(10)13-11(7-15)6-12(14)8-16-13/h6,8,10H,3-5,7,9H2,1-2H3
InChIKeyAXPONUCFBYMUAG-UHFFFAOYSA-N
MW332.67 g/mol
LogP3.11
Rot. Bonds2

About 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane

1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane (PubChem CID 114087717) has the molecular formula C13H19BrClN3 and a molecular weight of 332.67 g/mol. Its IUPAC name is 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane.

Molecular Properties

Compound Name1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane
PubChem CID114087717
Molecular FormulaC13H19BrClN3
Molecular Weight332.67 g/mol
Exact Mass331.05
IUPAC Name1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane
SMILESCC1CN(C)CCCN1c1ncc(Br)cc1CCl
InChIInChI=1S/C13H19BrClN3/c1-10-9-17(2)4-3-5-18(10)13-11(7-15)6-12(14)8-16-13/h6,8,10H,3-5,7,9H2,1-2H3
InChIKeyAXPONUCFBYMUAG-UHFFFAOYSA-N
XLogP3.11
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]-3-methylpyridin-2-amine
CID 75379535
(E)-N'-(5-Bromo-3-methylpyridin-2-yl)-N,N-dimethylmethanimidamide
CID 2747636
1-(5-Bromo-3-methyl-pyridin-2-yl)-3-(R)-methyl-piperazine
CID 57473472
5-bromo-3-methyl-N-[(2S)-2-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine
CID 97224180
3-bromo-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 22000225
1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-4-(propan-2-yl)-1,4-diazepane
CID 94711385
N-[5-bromo-3-(trifluoromethyl)-2-pyridinyl]-N'-butyl-N'-ethylethane-1,2-diamine
CID 143558642
3-bromo-N-ethyl-N-methyl-5-(trifluoromethyl)pyridin-2-amine
CID 163894256
4-chloro-3-(cyclopropylmethyl)-2-[1-(4-ethyl-1,4-diazepan-1-yl)butyl]-6-fluoro-4H-pyrido[2,3-d]pyrimidine
CID 166046828
1-[3-Bromo-5-(trifluoromethyl)-2-pyridinyl]-4-methylpiperazine
CID 166485305
1-(3-Bromo-5-methyl-2-pyridinyl)-4,4-difluoroazepane
CID 169250563
3-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-5-methylpyridine
CID 176596219

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane?
The IUPAC name of 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane (CID 114087717) is 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane.
What is the SMILES notation for 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane?
The canonical SMILES for 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane is CC1CN(C)CCCN1c1ncc(Br)cc1CCl.
What is the InChIKey of 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane?
The InChIKey is AXPONUCFBYMUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClN3/c1-10-9-17(2)4-3-5-18(10)13-11(7-15)6-12(14)8-16-13/h6,8,10H,3-5,7,9H2,1-2H3.
What are the key properties of 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane?
1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane has a molecular weight of 332.67 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-3-(chloromethyl)-2-pyridinyl]-2,4-dimethyl-1,4-diazepane is sourced from PubChem (CID 114087717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).