(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine

C13H18ClNO — CID 97167889

IUPAC(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine
SMILESCN[C@@H]1CCOC[C@@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-15-13-5-6-16-9-11(13)7-10-3-2-4-12(14)8-10/h2-4,8,11,13,15H,5-7,9H2,1H3/t11-,13+/m0/s1
InChIKeyBCXGFZJHJAIPTP-WCQYABFASA-N
MW239.75 g/mol
LogP2.51
Rot. Bonds3

About (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine

(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine (PubChem CID 97167889) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound Name(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine
PubChem CID97167889
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine
SMILESCN[C@@H]1CCOC[C@@H]1Cc1cccc(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-15-13-5-6-16-9-11(13)7-10-3-2-4-12(14)8-10/h2-4,8,11,13,15H,5-7,9H2,1H3/t11-,13+/m0/s1
InChIKeyBCXGFZJHJAIPTP-WCQYABFASA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-3-[(3-chlorophenyl)methyl]-N-methyloxane-4-sulfonamide
CID 97168013
(3R,4S)-3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
CID 97167854
3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
CID 71648098
3-[(2-chlorophenyl)methyl]-N-methyloxan-4-amine
CID 71648111
(3R,4R)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167857
(3R,4R)-3-[(4-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 97167881
(3S,4S)-3-[(4-bromophenyl)methyl]-N-methyloxan-4-amine
CID 97167860
(3R,4S)-3-[(3-chlorophenyl)methyl]oxane-4-sulfonamide
CID 97169042
3-[(3-chlorophenyl)methyl]-N-propan-2-yloxane-4-sulfonamide
CID 71633153
3-[(4-methoxyphenyl)methyl]-N-methyloxan-4-amine
CID 71648106
4-[[(3S,4R)-4-(methylamino)oxan-3-yl]methyl]benzonitrile
CID 97167867
(3S,4S)-3-[(3-fluorophenyl)methyl]-N-propan-2-yloxan-4-amine
CID 97175070

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine?
The IUPAC name of (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine (CID 97167889) is (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine is CN[C@@H]1CCOC[C@@H]1Cc1cccc(Cl)c1.
What is the InChIKey of (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine?
The InChIKey is BCXGFZJHJAIPTP-WCQYABFASA-N. The full InChI is InChI=1S/C13H18ClNO/c1-15-13-5-6-16-9-11(13)7-10-3-2-4-12(14)8-10/h2-4,8,11,13,15H,5-7,9H2,1H3/t11-,13+/m0/s1.
What are the key properties of (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine?
(3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine has a molecular weight of 239.75 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[(3-chlorophenyl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 97167889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).