(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine

C12H15BrClNO — CID 131257336

IUPAC(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1ccc(Cl)cc1Br)C1CCOCC1
InChIInChI=1S/C12H15BrClNO/c13-11-7-9(14)1-2-10(11)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2/t12-/m0/s1
InChIKeyRPMWSXNRKCJTRR-LBPRGKRZSA-N
MW304.61 g/mol
LogP3.53
Rot. Bonds2

About (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine

(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine (PubChem CID 131257336) has the molecular formula C12H15BrClNO and a molecular weight of 304.61 g/mol. Its IUPAC name is (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
PubChem CID131257336
Molecular FormulaC12H15BrClNO
Molecular Weight304.61 g/mol
Exact Mass303.00
IUPAC Name(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1ccc(Cl)cc1Br)C1CCOCC1
InChIInChI=1S/C12H15BrClNO/c13-11-7-9(14)1-2-10(11)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2/t12-/m0/s1
InChIKeyRPMWSXNRKCJTRR-LBPRGKRZSA-N
XLogP3.53
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.61
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
(2-bromo-4-chlorophenyl)-cyclobutylmethanamine
CID 103947074
(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
(R)-(2-bromo-4-chlorophenyl)-piperidin-4-ylmethanamine
CID 171314303
2-[(S)-amino(oxan-4-yl)methyl]-4-chloroaniline;hydrochloride
CID 171244368
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257309
[1-(2-bromo-4-chlorophenyl)-2-(oxan-4-yl)ethyl]hydrazine
CID 107996948
(2-bromo-4-chlorophenyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 107994562
(S)-(4-bromo-2-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239339
(R)-(2-bromo-5-chlorophenyl)-cyclopropylmethanamine
CID 97290672
(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638

Frequently Asked Questions

What is the IUPAC name of (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine (CID 131257336) is (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine is N[C@H](c1ccc(Cl)cc1Br)C1CCOCC1.
What is the InChIKey of (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine?
The InChIKey is RPMWSXNRKCJTRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BrClNO/c13-11-7-9(14)1-2-10(11)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2/t12-/m0/s1.
What are the key properties of (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine?
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine has a molecular weight of 304.61 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 131257336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).