[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine

C13H18ClNO3 — CID 63937215

IUPAC[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Cl)c1OC1CCOCC1
InChIInChI=1S/C13H18ClNO3/c1-16-12-7-9(8-15)6-11(14)13(12)18-10-2-4-17-5-3-10/h6-7,10H,2-5,8,15H2,1H3
InChIKeyVOKLTHMAAFSYMU-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.37
Rot. Bonds4

About [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine

[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine (PubChem CID 63937215) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine
PubChem CID63937215
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Cl)c1OC1CCOCC1
InChIInChI=1S/C13H18ClNO3/c1-16-12-7-9(8-15)6-11(14)13(12)18-10-2-4-17-5-3-10/h6-7,10H,2-5,8,15H2,1H3
InChIKeyVOKLTHMAAFSYMU-UHFFFAOYSA-N
XLogP2.37
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
CID 63556548
[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134207
[5-chloro-3-methoxy-2-(oxan-4-yloxy)phenyl]methanamine
CID 104664075
(3-chloro-5-cyclopentyloxy-4-methoxyphenyl)methanamine
CID 117392726
O-[(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]hydroxylamine
CID 117432318
2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
CID 84798852
[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]methanol
CID 63936239
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanamine
CID 61344623
2-[3-chloro-4-(1,1-dioxothiolan-3-yl)oxy-5-methoxyphenyl]ethanamine
CID 61057142
2-amino-1-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)ethanol
CID 117397818
1-chloro-5-(chloromethyl)-2-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzene
CID 64737673
3-chloro-4-cyclopentyloxy-5-methoxyphenol
CID 84703480

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine?
The IUPAC name of [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine (CID 63937215) is [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine.
What is the SMILES notation for [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine?
The canonical SMILES for [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine is COc1cc(CN)cc(Cl)c1OC1CCOCC1.
What is the InChIKey of [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine?
The InChIKey is VOKLTHMAAFSYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-16-12-7-9(8-15)6-11(14)13(12)18-10-2-4-17-5-3-10/h6-7,10H,2-5,8,15H2,1H3.
What are the key properties of [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine?
[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine has a molecular weight of 271.74 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine is sourced from PubChem (CID 63937215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).