(2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine

C18H27NO3 — CID 97107434

IUPAC(2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine
SMILESC[C@@H]1OCC[C@@H]1NCc1ccc(COC2CCOCC2)cc1
InChIInChI=1S/C18H27NO3/c1-14-18(8-11-21-14)19-12-15-2-4-16(5-3-15)13-22-17-6-9-20-10-7-17/h2-5,14,17-19H,6-13H2,1H3/t14-,18-/m0/s1
InChIKeyAGLIWORZXFKCGN-KSSFIOAISA-N
MW305.42 g/mol
LogP2.65
Rot. Bonds6

About (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine

(2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine (PubChem CID 97107434) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine.

Molecular Properties

Compound Name(2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine
PubChem CID97107434
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine
SMILESC[C@@H]1OCC[C@@H]1NCc1ccc(COC2CCOCC2)cc1
InChIInChI=1S/C18H27NO3/c1-14-18(8-11-21-14)19-12-15-2-4-16(5-3-15)13-22-17-6-9-20-10-7-17/h2-5,14,17-19H,6-13H2,1H3/t14-,18-/m0/s1
InChIKeyAGLIWORZXFKCGN-KSSFIOAISA-N
XLogP2.65
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine with MolForge

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-methyloxolan-3-amine
CID 115337185
(2R,3R)-N-[(4-chlorophenyl)methyl]-2-methyloxolan-3-amine
CID 97358120
2-methyl-N-[(4-methylsulfonylphenyl)methyl]oxolan-3-amine
CID 115336489
CID 168763654
CID 168763654
4-phenylmethoxyoxane
CID 66554133
4-[[[4-(oxan-4-yloxymethyl)phenyl]methylamino]methyl]benzoic acid
CID 122032102
N-[(3,5-dimethoxyphenyl)methyl]-2-methyloxolan-3-amine
CID 115335798
4-(oxan-4-yloxymethyl)benzonitrile
CID 55139138
(2S,4S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 120639837
2-[4-(oxan-4-yloxymethyl)phenyl]acetic acid
CID 105344934
2-methyl-3-[methyl-[[4-(oxan-4-yloxymethyl)phenyl]methylcarbamoyl]amino]propanoic acid
CID 122007538
N-[(4-chloro-3-nitrophenyl)methyl]-2-methyloxolan-3-amine
CID 82725055

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine?
The IUPAC name of (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine (CID 97107434) is (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine.
What is the SMILES notation for (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine?
The canonical SMILES for (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine is C[C@@H]1OCC[C@@H]1NCc1ccc(COC2CCOCC2)cc1.
What is the InChIKey of (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine?
The InChIKey is AGLIWORZXFKCGN-KSSFIOAISA-N. The full InChI is InChI=1S/C18H27NO3/c1-14-18(8-11-21-14)19-12-15-2-4-16(5-3-15)13-22-17-6-9-20-10-7-17/h2-5,14,17-19H,6-13H2,1H3/t14-,18-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine?
(2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine has a molecular weight of 305.42 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxolan-3-amine is sourced from PubChem (CID 97107434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).