(2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine

C15H23ClN2O — CID 125141031

IUPAC(2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine
SMILESC[C@@H]1C[C@@H](Nc2ccc(Cl)c(CN(C)C)c2)CCO1
InChIInChI=1S/C15H23ClN2O/c1-11-8-14(6-7-19-11)17-13-4-5-15(16)12(9-13)10-18(2)3/h4-5,9,11,14,17H,6-8,10H2,1-3H3/t11-,14+/m1/s1
InChIKeySOSFAGSMJRHMOJ-RISCZKNCSA-N
MW282.81 g/mol
LogP3.38
Rot. Bonds4

About (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine

(2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine (PubChem CID 125141031) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine.

Molecular Properties

Compound Name(2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine
PubChem CID125141031
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name(2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine
SMILESC[C@@H]1C[C@@H](Nc2ccc(Cl)c(CN(C)C)c2)CCO1
InChIInChI=1S/C15H23ClN2O/c1-11-8-14(6-7-19-11)17-13-4-5-15(16)12(9-13)10-18(2)3/h4-5,9,11,14,17H,6-8,10H2,1-3H3/t11-,14+/m1/s1
InChIKeySOSFAGSMJRHMOJ-RISCZKNCSA-N
XLogP3.38
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine?
The IUPAC name of (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine (CID 125141031) is (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine.
What is the SMILES notation for (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine?
The canonical SMILES for (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine is C[C@@H]1C[C@@H](Nc2ccc(Cl)c(CN(C)C)c2)CCO1.
What is the InChIKey of (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine?
The InChIKey is SOSFAGSMJRHMOJ-RISCZKNCSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-11-8-14(6-7-19-11)17-13-4-5-15(16)12(9-13)10-18(2)3/h4-5,9,11,14,17H,6-8,10H2,1-3H3/t11-,14+/m1/s1.
What are the key properties of (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine?
(2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine has a molecular weight of 282.81 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[4-chloro-3-[(dimethylamino)methyl]phenyl]-2-methyloxan-4-amine is sourced from PubChem (CID 125141031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).