1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane

C13H18Cl2N2 — CID 106993775

IUPAC1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane
SMILESCC1CCCN(Cc2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H18Cl2N2/c1-10-3-2-7-17(8-6-10)9-11-4-5-12(14)16-13(11)15/h4-5,10H,2-3,6-9H2,1H3
InChIKeySIUBNTSZWUEUQV-UHFFFAOYSA-N
MW273.21 g/mol
LogP4.01
Rot. Bonds2

About 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane

1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane (PubChem CID 106993775) has the molecular formula C13H18Cl2N2 and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane.

Molecular Properties

Compound Name1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane
PubChem CID106993775
Molecular FormulaC13H18Cl2N2
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane
SMILESCC1CCCN(Cc2ccc(Cl)nc2Cl)CC1
InChIInChI=1S/C13H18Cl2N2/c1-10-3-2-7-17(8-6-10)9-11-4-5-12(14)16-13(11)15/h4-5,10H,2-3,6-9H2,1H3
InChIKeySIUBNTSZWUEUQV-UHFFFAOYSA-N
XLogP4.01
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-ol
CID 106993424
[1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-yl]methanol
CID 106993477
2,6-dichloro-3-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyridine
CID 106993824
(3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]pyrrolidin-3-amine
CID 106994957
1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-4-carboxamide
CID 104969517
4-chloro-2-[(4-methylazepan-1-yl)methyl]thieno[2,3-d]pyrimidine
CID 63623906
1-[4-[(2,6-dichloro-3-pyridinyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 106993660
N-(cyclopropylmethyl)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidin-4-amine
CID 106994959
2,6-dichloro-3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 106993757
ethyl (3R)-1-[(2,6-dichloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 106995037
2,6-dichloro-3-[(2-propan-2-ylpyrrolidin-1-yl)methyl]pyridine
CID 106993827
(2,6-dichloro-3-pyridinyl)-(4-methylazepan-1-yl)methanone
CID 113228669

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane?
The IUPAC name of 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane (CID 106993775) is 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane.
What is the SMILES notation for 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane?
The canonical SMILES for 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane is CC1CCCN(Cc2ccc(Cl)nc2Cl)CC1.
What is the InChIKey of 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane?
The InChIKey is SIUBNTSZWUEUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2/c1-10-3-2-7-17(8-6-10)9-11-4-5-12(14)16-13(11)15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane?
1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane has a molecular weight of 273.21 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichloro-3-pyridinyl)methyl]-4-methylazepane is sourced from PubChem (CID 106993775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).