(S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride

C11H16BrClN2O — CID 171240760

IUPAC(S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc(Br)nc1)C1CCOCC1
InChIInChI=1S/C11H15BrN2O.ClH/c12-10-2-1-9(7-14-10)11(13)8-3-5-15-6-4-8;/h1-2,7-8,11H,3-6,13H2;1H/t11-;/m0./s1
InChIKeyQYDKXFSAFDBSHK-MERQFXBCSA-N
MW307.62 g/mol
LogP2.69
Rot. Bonds2

About (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride

(S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171240760) has the molecular formula C11H16BrClN2O and a molecular weight of 307.62 g/mol. Its IUPAC name is (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171240760
Molecular FormulaC11H16BrClN2O
Molecular Weight307.62 g/mol
Exact Mass306.01
IUPAC Name(S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@H](c1ccc(Br)nc1)C1CCOCC1
InChIInChI=1S/C11H15BrN2O.ClH/c12-10-2-1-9(7-14-10)11(13)8-3-5-15-6-4-8;/h1-2,7-8,11H,3-6,13H2;1H/t11-;/m0./s1
InChIKeyQYDKXFSAFDBSHK-MERQFXBCSA-N
XLogP2.69
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.62
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-(6-bromo-3-pyridinyl)-cyclopropylmethanamine
CID 131134352
(R)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247446
(S)-(5-bromo-2-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171240730
(S)-(4-methylphenyl)-(oxan-4-yl)methanamine
CID 94891785
4-[(R)-amino(oxan-4-yl)methyl]phenol
CID 131289814
(R)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891776
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777
(1R)-1-(6-bromo-3-pyridinyl)-2-cyclopropylethanamine
CID 131028526
(R)-oxan-4-yl(pyridin-3-yl)methanamine
CID 15549943
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
4-[(R)-amino(oxan-4-yl)methyl]-2-bromophenol
CID 131552717
(6-chloro-3-pyridinyl)-cyclopropylmethanamine
CID 55295463

Frequently Asked Questions

What is the IUPAC name of (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride (CID 171240760) is (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride is Cl.N[C@H](c1ccc(Br)nc1)C1CCOCC1.
What is the InChIKey of (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is QYDKXFSAFDBSHK-MERQFXBCSA-N. The full InChI is InChI=1S/C11H15BrN2O.ClH/c12-10-2-1-9(7-14-10)11(13)8-3-5-15-6-4-8;/h1-2,7-8,11H,3-6,13H2;1H/t11-;/m0./s1.
What are the key properties of (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride?
(S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 307.62 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(6-bromo-3-pyridinyl)-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171240760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).