3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine

C17H27NO2 — CID 2877790

IUPAC3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine
SMILESCOc1ccccc1C(CCN)C1CCOC(C)(C)C1
InChIInChI=1S/C17H27NO2/c1-17(2)12-13(9-11-20-17)14(8-10-18)15-6-4-5-7-16(15)19-3/h4-7,13-14H,8-12,18H2,1-3H3
InChIKeyYSDNSMKWEDSRLY-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.33
Rot. Bonds5

About 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine

3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine (PubChem CID 2877790) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine
PubChem CID2877790
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine
SMILESCOc1ccccc1C(CCN)C1CCOC(C)(C)C1
InChIInChI=1S/C17H27NO2/c1-17(2)12-13(9-11-20-17)14(8-10-18)15-6-4-5-7-16(15)19-3/h4-7,13-14H,8-12,18H2,1-3H3
InChIKeyYSDNSMKWEDSRLY-UHFFFAOYSA-N
XLogP3.33
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine?
The IUPAC name of 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine (CID 2877790) is 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine.
What is the SMILES notation for 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine?
The canonical SMILES for 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine is COc1ccccc1C(CCN)C1CCOC(C)(C)C1.
What is the InChIKey of 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine?
The InChIKey is YSDNSMKWEDSRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-17(2)12-13(9-11-20-17)14(8-10-18)15-6-4-5-7-16(15)19-3/h4-7,13-14H,8-12,18H2,1-3H3.
What are the key properties of 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine?
3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propan-1-amine is sourced from PubChem (CID 2877790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).