2-(3-chloro-4-methoxyphenyl)oxan-3-amine

C12H16ClNO2 — CID 79365514

IUPAC2-(3-chloro-4-methoxyphenyl)oxan-3-amine
SMILESCOc1ccc(C2OCCCC2N)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-15-11-5-4-8(7-9(11)13)12-10(14)3-2-6-16-12/h4-5,7,10,12H,2-3,6,14H2,1H3
InChIKeyLORQFZRRDBGDBC-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.53
Rot. Bonds2

About 2-(3-chloro-4-methoxyphenyl)oxan-3-amine

2-(3-chloro-4-methoxyphenyl)oxan-3-amine (PubChem CID 79365514) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)oxan-3-amine.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)oxan-3-amine
PubChem CID79365514
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-(3-chloro-4-methoxyphenyl)oxan-3-amine
SMILESCOc1ccc(C2OCCCC2N)cc1Cl
InChIInChI=1S/C12H16ClNO2/c1-15-11-5-4-8(7-9(11)13)12-10(14)3-2-6-16-12/h4-5,7,10,12H,2-3,6,14H2,1H3
InChIKeyLORQFZRRDBGDBC-UHFFFAOYSA-N
XLogP2.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)oxan-3-amine?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)oxan-3-amine (CID 79365514) is 2-(3-chloro-4-methoxyphenyl)oxan-3-amine.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)oxan-3-amine?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)oxan-3-amine is COc1ccc(C2OCCCC2N)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)oxan-3-amine?
The InChIKey is LORQFZRRDBGDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-15-11-5-4-8(7-9(11)13)12-10(14)3-2-6-16-12/h4-5,7,10,12H,2-3,6,14H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)oxan-3-amine?
2-(3-chloro-4-methoxyphenyl)oxan-3-amine has a molecular weight of 241.72 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)oxan-3-amine is sourced from PubChem (CID 79365514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).