2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane

C12H15Cl3N2 — CID 116638899

IUPAC2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane
SMILESClCC1CCCCCN1c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl3N2/c13-7-10-4-2-1-3-5-17(10)12-11(15)6-9(14)8-16-12/h6,8,10H,1-5,7H2
InChIKeyIVUKELZCFAHNMA-UHFFFAOYSA-N
MW293.62 g/mol
LogP4.38
Rot. Bonds2

About 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane

2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane (PubChem CID 116638899) has the molecular formula C12H15Cl3N2 and a molecular weight of 293.62 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane
PubChem CID116638899
Molecular FormulaC12H15Cl3N2
Molecular Weight293.62 g/mol
Exact Mass292.03
IUPAC Name2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane
SMILESClCC1CCCCCN1c1ncc(Cl)cc1Cl
InChIInChI=1S/C12H15Cl3N2/c13-7-10-4-2-1-3-5-17(10)12-11(15)6-9(14)8-16-12/h6,8,10H,1-5,7H2
InChIKeyIVUKELZCFAHNMA-UHFFFAOYSA-N
XLogP4.38
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.62
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(3,5-dichloro-2-pyridinyl)pyrrolidin-2-yl]propan-1-amine
CID 55243747
(2S)-1-[(2R)-1-(3,5-dichloro-2-pyridinyl)pyrrolidin-2-yl]propan-2-ol
CID 124850219
2-(chloromethyl)-1-(3,5-dibromo-2-pyridinyl)azepane
CID 116638871
[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol
CID 116637093
[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-2-yl]methanol
CID 79727255
[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-2-yl]methanol
CID 114836463
[5-chloro-6-(2-ethylazepan-1-yl)-3-pyridinyl]methanol
CID 104691283
3-chloro-2-[2-(2-chloroethyl)piperidin-1-yl]-5-(trifluoromethyl)pyridine
CID 63392201
5-chloro-6-(2-ethylazepan-1-yl)pyridine-3-carboxylic acid
CID 104690120
2-(2-tert-butylpyrrolidin-1-yl)-3,5-dichloropyridine
CID 67953215
1-[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-2-yl]-N-methylmethanamine
CID 79728781
1-(5-bromopyrimidin-4-yl)-2-(chloromethyl)azepane
CID 116638846

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane?
The IUPAC name of 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane (CID 116638899) is 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane.
What is the SMILES notation for 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane?
The canonical SMILES for 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane is ClCC1CCCCCN1c1ncc(Cl)cc1Cl.
What is the InChIKey of 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane?
The InChIKey is IVUKELZCFAHNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3N2/c13-7-10-4-2-1-3-5-17(10)12-11(15)6-9(14)8-16-12/h6,8,10H,1-5,7H2.
What are the key properties of 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane?
2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane has a molecular weight of 293.62 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane is sourced from PubChem (CID 116638899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).