(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine

C14H21NO3 — CID 95986911

IUPAC(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine
SMILESCOc1cccc(CN[C@@H]2CCCOC2)c1OC
InChIInChI=1S/C14H21NO3/c1-16-13-7-3-5-11(14(13)17-2)9-15-12-6-4-8-18-10-12/h3,5,7,12,15H,4,6,8-10H2,1-2H3/t12-/m1/s1
InChIKeyWABXKJWVARISAE-GFCCVEGCSA-N
MW251.33 g/mol
LogP1.97
Rot. Bonds5

About (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine

(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine (PubChem CID 95986911) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine
PubChem CID95986911
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine
SMILESCOc1cccc(CN[C@@H]2CCCOC2)c1OC
InChIInChI=1S/C14H21NO3/c1-16-13-7-3-5-11(14(13)17-2)9-15-12-6-4-8-18-10-12/h3,5,7,12,15H,4,6,8-10H2,1-2H3/t12-/m1/s1
InChIKeyWABXKJWVARISAE-GFCCVEGCSA-N
XLogP1.97
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-ethoxy-2-methoxyphenyl)methyl]oxolan-3-amine
CID 80713225
N-[(2,3-dimethoxyphenyl)methyl]cyclopentanamine;hydrobromide
CID 75531449
N-[(2,3-dimethoxyphenyl)methyl]cyclopropanamine;hydrochloride
CID 17295654
N-[(5-bromo-2-methoxyphenyl)methyl]oxan-3-amine
CID 63360472
N-[(2-ethoxy-3-methoxyphenyl)methyl]cyclopentanamine
CID 4717334
N-[(2,3-dimethoxyphenyl)methyl]thian-4-amine
CID 115584763
(3S)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
CID 98485911
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]oxan-3-amine
CID 55188586
N-[[2-(trifluoromethoxy)phenyl]methyl]oxan-3-amine
CID 63360178
N-[(2,3-dimethoxyphenyl)methyl]-1-(oxolan-3-yl)methanamine
CID 54931890
N-[(3,4-dimethoxyphenyl)methyl]oxan-3-amine
CID 63360173
N-[(2,3-dimethoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081816

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine?
The IUPAC name of (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine (CID 95986911) is (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine.
What is the SMILES notation for (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine?
The canonical SMILES for (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine is COc1cccc(CN[C@@H]2CCCOC2)c1OC.
What is the InChIKey of (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine?
The InChIKey is WABXKJWVARISAE-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H21NO3/c1-16-13-7-3-5-11(14(13)17-2)9-15-12-6-4-8-18-10-12/h3,5,7,12,15H,4,6,8-10H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine?
(3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine has a molecular weight of 251.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2,3-dimethoxyphenyl)methyl]oxan-3-amine is sourced from PubChem (CID 95986911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).