(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride

C12H16BrCl2NO — CID 171247641

IUPAC(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(Cl)ccc1Br)C1CCOCC1
InChIInChI=1S/C12H15BrClNO.ClH/c13-11-2-1-9(14)7-10(11)12(15)8-3-5-16-6-4-8;/h1-2,7-8,12H,3-6,15H2;1H/t12-;/m1./s1
InChIKeyHTLMQERYCJVDKE-UTONKHPSSA-N
MW341.08 g/mol
LogP3.95
Rot. Bonds2

About (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride

(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride (PubChem CID 171247641) has the molecular formula C12H16BrCl2NO and a molecular weight of 341.08 g/mol. Its IUPAC name is (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
PubChem CID171247641
Molecular FormulaC12H16BrCl2NO
Molecular Weight341.08 g/mol
Exact Mass338.98
IUPAC Name(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
SMILESCl.N[C@@H](c1cc(Cl)ccc1Br)C1CCOCC1
InChIInChI=1S/C12H15BrClNO.ClH/c13-11-2-1-9(14)7-10(11)12(15)8-3-5-16-6-4-8;/h1-2,7-8,12H,3-6,15H2;1H/t12-;/m1./s1
InChIKeyHTLMQERYCJVDKE-UTONKHPSSA-N
XLogP3.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(2-bromo-5-chlorophenyl)-cyclopropylmethanamine
CID 97290672
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336
(S)-(2-bromo-5-chlorophenyl)-cyclobutylmethanamine;hydrochloride
CID 171223307
2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
CID 171244368
(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
2-[(R)-amino(oxan-4-yl)methyl]-6-bromo-3-fluorophenol;hydrochloride
CID 171256855
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257309
(R)-oxan-4-yl-(2,3,5-trichlorophenyl)methanamine
CID 171251001
(S)-(4-bromo-2-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239339
(1S,2R)-2-amino-2-(2-bromo-5-chlorophenyl)-1-cyclopropylethanol;hydrochloride
CID 171262023

Frequently Asked Questions

What is the IUPAC name of (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The IUPAC name of (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride (CID 171247641) is (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride.
What is the SMILES notation for (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The canonical SMILES for (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride is Cl.N[C@@H](c1cc(Cl)ccc1Br)C1CCOCC1.
What is the InChIKey of (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
The InChIKey is HTLMQERYCJVDKE-UTONKHPSSA-N. The full InChI is InChI=1S/C12H15BrClNO.ClH/c13-11-2-1-9(14)7-10(11)12(15)8-3-5-16-6-4-8;/h1-2,7-8,12H,3-6,15H2;1H/t12-;/m1./s1.
What are the key properties of (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride?
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride has a molecular weight of 341.08 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride is sourced from PubChem (CID 171247641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).