2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine

C14H20ClNO2 — CID 116869757

IUPAC2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine
SMILESCOc1c(C)cc(Cl)cc1C1(C(C)CN)COC1
InChIInChI=1S/C14H20ClNO2/c1-9-4-11(15)5-12(13(9)17-3)14(7-18-8-14)10(2)6-16/h4-5,10H,6-8,16H2,1-3H3
InChIKeyYYBXXTQDDWEONQ-UHFFFAOYSA-N
MW269.77 g/mol
LogP2.52
Rot. Bonds4

About 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine

2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine (PubChem CID 116869757) has the molecular formula C14H20ClNO2 and a molecular weight of 269.77 g/mol. Its IUPAC name is 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine.

Molecular Properties

Compound Name2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine
PubChem CID116869757
Molecular FormulaC14H20ClNO2
Molecular Weight269.77 g/mol
Exact Mass269.12
IUPAC Name2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine
SMILESCOc1c(C)cc(Cl)cc1C1(C(C)CN)COC1
InChIInChI=1S/C14H20ClNO2/c1-9-4-11(15)5-12(13(9)17-3)14(7-18-8-14)10(2)6-16/h4-5,10H,6-8,16H2,1-3H3
InChIKeyYYBXXTQDDWEONQ-UHFFFAOYSA-N
XLogP2.52
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine?
The IUPAC name of 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine (CID 116869757) is 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine.
What is the SMILES notation for 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine?
The canonical SMILES for 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine is COc1c(C)cc(Cl)cc1C1(C(C)CN)COC1.
What is the InChIKey of 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine?
The InChIKey is YYBXXTQDDWEONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2/c1-9-4-11(15)5-12(13(9)17-3)14(7-18-8-14)10(2)6-16/h4-5,10H,6-8,16H2,1-3H3.
What are the key properties of 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine?
2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine has a molecular weight of 269.77 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-chloro-2-methoxy-3-methylphenyl)oxetan-3-yl]propan-1-amine is sourced from PubChem (CID 116869757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).