(3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine

C13H17Cl2NO — CID 97167854

IUPAC(3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
SMILESCN[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-16-13-4-5-17-8-10(13)6-9-7-11(14)2-3-12(9)15/h2-3,7,10,13,16H,4-6,8H2,1H3/t10-,13-/m0/s1
InChIKeyHAHPPEMLUSEJPI-GWCFXTLKSA-N
MW274.19 g/mol
LogP3.16
Rot. Bonds3

About (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine

(3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine (PubChem CID 97167854) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound Name(3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
PubChem CID97167854
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name(3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
SMILESCN[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-16-13-4-5-17-8-10(13)6-9-7-11(14)2-3-12(9)15/h2-3,7,10,13,16H,4-6,8H2,1H3/t10-,13-/m0/s1
InChIKeyHAHPPEMLUSEJPI-GWCFXTLKSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
CID 71648098
(3S,4S)-N-cyclopropyl-3-[(2,5-dichlorophenyl)methyl]oxan-4-amine
CID 97166611
3-[(2-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 71648111
(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 97167889
(3R,4S)-3-[(2-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167910
(3S,4R)-3-[(2-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167911
(3R,4R)-3-[(2-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167909
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N-ethyloxane-4-sulfonamide
CID 97177641
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]oxane-4-sulfonamide
CID 97169015
(3S,4S)-3-[(2,5-dichlorophenyl)methyl]-N,N-dimethyloxane-4-sulfonamide
CID 97166740
3-[(2-methoxyphenyl)methyl]-N-methyloxan-4-amine
CID 106469193
3-[(4-bromothiophen-2-yl)methyl]-N-methyloxan-4-amine
CID 106469214

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine?
The IUPAC name of (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine (CID 97167854) is (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine is CN[C@H]1CCOC[C@@H]1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine?
The InChIKey is HAHPPEMLUSEJPI-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-16-13-4-5-17-8-10(13)6-9-7-11(14)2-3-12(9)15/h2-3,7,10,13,16H,4-6,8H2,1H3/t10-,13-/m0/s1.
What are the key properties of (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine?
(3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine has a molecular weight of 274.19 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 97167854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).