(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine

C12H15BrClNO — CID 131257309

IUPAC(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1cc(Br)ccc1Cl)C1CCOCC1
InChIInChI=1S/C12H15BrClNO/c13-9-1-2-11(14)10(7-9)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2/t12-/m0/s1
InChIKeyQASPOYVXVYLWCM-LBPRGKRZSA-N
MW304.62 g/mol
LogP3.53
Rot. Bonds2

About (S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine

(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine (PubChem CID 131257309) has the molecular formula C12H15BrClNO and a molecular weight of 304.62 g/mol. Its IUPAC name is (S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
PubChem CID131257309
Molecular FormulaC12H15BrClNO
Molecular Weight304.62 g/mol
Exact Mass303.00
IUPAC Name(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1cc(Br)ccc1Cl)C1CCOCC1
InChIInChI=1S/C12H15BrClNO/c13-9-1-2-11(14)10(7-9)12(15)8-3-5-16-6-4-8/h1-2,7-8,12H,3-6,15H2/t12-/m0/s1
InChIKeyQASPOYVXVYLWCM-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 ≤ 500304.62
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-2-chlorophenyl)-cyclobutylmethanamine
CID 112631034
(5-bromo-2-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanamine
CID 105016683
(S)-(4-bromo-2-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171239339
(S)-(2-bromo-4-chlorophenyl)-(oxan-4-yl)methanamine
CID 131257336
(R)-(2-bromo-5-chlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171247641
(S)-(4-bromo-2-chlorophenyl)-cyclopropylmethanamine
CID 130618338
N-[(5-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855995
(R)-(2,4-dichlorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171250540
(S)-(2-chloro-4-fluorophenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171241068
(3,4-dichlorophenyl)-(oxan-4-yl)methanamine
CID 62906187
(S)-(4-chloro-2-fluorophenyl)-(oxan-4-yl)methanamine
CID 131258219
4-[bromo-(2,5-dichlorophenyl)methyl]oxane
CID 62905706

Frequently Asked Questions

What is the IUPAC name of (S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine (CID 131257309) is (S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine is N[C@H](c1cc(Br)ccc1Cl)C1CCOCC1.
What is the InChIKey of (S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine?
The InChIKey is QASPOYVXVYLWCM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15BrClNO/c13-9-1-2-11(14)10(7-9)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)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine?
(S)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine has a molecular weight of 304.62 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)-(5-bromo-2-chlorophenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 131257309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).