N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine

C12H17BrN2O — CID 104857038

IUPACN-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine
SMILESCC1(NCc2cncc(Br)c2)CCCOC1
InChIInChI=1S/C12H17BrN2O/c1-12(3-2-4-16-9-12)15-7-10-5-11(13)8-14-6-10/h5-6,8,15H,2-4,7,9H2,1H3
InChIKeyHTPXNHCGKHPTMM-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.50
Rot. Bonds3

About N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine

N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine (PubChem CID 104857038) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine
PubChem CID104857038
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine
SMILESCC1(NCc2cncc(Br)c2)CCCOC1
InChIInChI=1S/C12H17BrN2O/c1-12(3-2-4-16-9-12)15-7-10-5-11(13)8-14-6-10/h5-6,8,15H,2-4,7,9H2,1H3
InChIKeyHTPXNHCGKHPTMM-UHFFFAOYSA-N
XLogP2.50
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,4-difluorophenyl)methyl]-3-methyloxan-3-amine
CID 113348018
N-[[2-(aminomethyl)-4-pyridinyl]methyl]-3-methyloxan-3-amine
CID 114113993
N-[(3-chloro-4-methylphenyl)methyl]-3-methyloxan-3-amine
CID 106833865
3-methyl-N-[(1-propan-2-ylpyrazol-4-yl)methyl]oxan-3-amine
CID 113347999
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methyloxan-3-amine
CID 103897497
4-[(5-bromo-3-pyridinyl)methyl]oxepan-4-amine
CID 104802931
N-[(4-ethoxyphenyl)methyl]-3-methyloxan-3-amine
CID 103897453
N-[(5-bromo-2-nitrophenyl)methyl]-3-methyloxan-3-amine
CID 103933774
4-[[(3-methyloxan-3-yl)amino]methyl]benzamide
CID 103897385
N-[(5-bromo-3-pyridinyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 104797025
5-bromo-N-(3-methyloxolan-3-yl)pyridine-3-carboxamide
CID 115769193
4-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethylmorpholine
CID 115591758

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine (CID 104857038) is N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine is CC1(NCc2cncc(Br)c2)CCCOC1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine?
The InChIKey is HTPXNHCGKHPTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-12(3-2-4-16-9-12)15-7-10-5-11(13)8-14-6-10/h5-6,8,15H,2-4,7,9H2,1H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine?
N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine has a molecular weight of 285.18 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-3-methyloxan-3-amine is sourced from PubChem (CID 104857038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).