4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine

C12H17BrN2O — CID 104802931

IUPAC4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine
SMILESNC1(Cc2cncc(Br)c2)CCCOCC1
InChIInChI=1S/C12H17BrN2O/c13-11-6-10(8-15-9-11)7-12(14)2-1-4-16-5-3-12/h6,8-9H,1-5,7,14H2
InChIKeySXZBCOBHWVXOBQ-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.28
Rot. Bonds2

About 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine

4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine (PubChem CID 104802931) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine
PubChem CID104802931
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC Name4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine
SMILESNC1(Cc2cncc(Br)c2)CCCOCC1
InChIInChI=1S/C12H17BrN2O/c13-11-6-10(8-15-9-11)7-12(14)2-1-4-16-5-3-12/h6,8-9H,1-5,7,14H2
InChIKeySXZBCOBHWVXOBQ-UHFFFAOYSA-N
XLogP2.28
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]-3-methylcyclohexan-1-amine
CID 104802690
N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine
CID 104857038
1-[(5-bromo-3-pyridinyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 104802710
1-[(5-fluoro-3-pyridinyl)methyl]cyclopentan-1-amine
CID 130515276
3-[(5-bromo-3-pyridinyl)methyl]-2,4-dihydrochromen-3-amine
CID 104813035
4-[(3-chloro-4-fluorophenyl)methyl]oxepan-4-amine
CID 103039274
1-[(5-bromo-3-pyridinyl)methyl]-2-cyclohexylcyclohexan-1-amine
CID 104802735
1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile
CID 104812885
2-(5-bromo-3-pyridinyl)-1-(4-methoxyoxan-4-yl)ethanol
CID 116754077
4-[(4-bromothiophen-2-yl)methyl]oxan-4-amine
CID 63220178
2-(5-bromo-3-pyridinyl)-1-(oxan-3-yl)ethanamine
CID 104802475
1-(5-bromo-3-pyridinyl)cyclopentan-1-amine
CID 131597896

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine (CID 104802931) is 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine is NC1(Cc2cncc(Br)c2)CCCOCC1.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine?
The InChIKey is SXZBCOBHWVXOBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c13-11-6-10(8-15-9-11)7-12(14)2-1-4-16-5-3-12/h6,8-9H,1-5,7,14H2.
What are the key properties of 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine?
4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine has a molecular weight of 285.18 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine is sourced from PubChem (CID 104802931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).