1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane

C14H20BrClN2 — CID 114837143

IUPAC1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(c2ncc(Cl)cc2Br)CC1
InChIInChI=1S/C14H20BrClN2/c1-10(2)11-4-3-6-18(7-5-11)14-13(15)8-12(16)9-17-14/h8-11H,3-7H2,1-2H3
InChIKeyCNSFLVMWLLEORP-UHFFFAOYSA-N
MW331.69 g/mol
LogP4.76
Rot. Bonds2

About 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane

1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane (PubChem CID 114837143) has the molecular formula C14H20BrClN2 and a molecular weight of 331.69 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane
PubChem CID114837143
Molecular FormulaC14H20BrClN2
Molecular Weight331.69 g/mol
Exact Mass330.05
IUPAC Name1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane
SMILESCC(C)C1CCCN(c2ncc(Cl)cc2Br)CC1
InChIInChI=1S/C14H20BrClN2/c1-10(2)11-4-3-6-18(7-5-11)14-13(15)8-12(16)9-17-14/h8-11H,3-7H2,1-2H3
InChIKeyCNSFLVMWLLEORP-UHFFFAOYSA-N
XLogP4.76
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.69
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane?
The IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane (CID 114837143) is 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane?
The canonical SMILES for 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane is CC(C)C1CCCN(c2ncc(Cl)cc2Br)CC1.
What is the InChIKey of 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane?
The InChIKey is CNSFLVMWLLEORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2/c1-10(2)11-4-3-6-18(7-5-11)14-13(15)8-12(16)9-17-14/h8-11H,3-7H2,1-2H3.
What are the key properties of 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane?
1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane has a molecular weight of 331.69 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane is sourced from PubChem (CID 114837143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).