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

C13H18ClNO3 — CID 107134207

IUPAC[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Cl)c1OC1CCCOC1
InChIInChI=1S/C13H18ClNO3/c1-16-12-6-9(7-15)5-11(14)13(12)18-10-3-2-4-17-8-10/h5-6,10H,2-4,7-8,15H2,1H3
InChIKeyVFTMZCRQDACVNL-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.37
Rot. Bonds4

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

[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine (PubChem CID 107134207) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine
PubChem CID107134207
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Cl)c1OC1CCCOC1
InChIInChI=1S/C13H18ClNO3/c1-16-12-6-9(7-15)5-11(14)13(12)18-10-3-2-4-17-8-10/h5-6,10H,2-4,7-8,15H2,1H3
InChIKeyVFTMZCRQDACVNL-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-4-yloxy)phenyl]methanamine
CID 63937215
[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134317
(3-chloro-5-cyclopentyloxy-4-methoxyphenyl)methanamine
CID 117392726
O-[(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]hydroxylamine
CID 117432318
1-[3-bromo-5-methoxy-4-(oxan-3-yloxy)phenyl]-N-methylmethanamine
CID 107134312
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanamine
CID 61344623
[1-[3-methoxy-2-(oxan-3-yloxy)phenyl]cyclopropyl]methanamine
CID 117444480
2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
CID 84798852
[3-methoxy-5-(oxolan-3-yloxy)phenyl]methanamine
CID 103565975
3-[2-(bromomethyl)-4,6-dichlorophenoxy]oxane
CID 107135152
O-[[3-chloro-4-(oxan-3-yloxy)phenyl]methyl]hydroxylamine
CID 117397789

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine?
The IUPAC name of [3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine (CID 107134207) is [3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine.
What is the SMILES notation for [3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine?
The canonical SMILES for [3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine is COc1cc(CN)cc(Cl)c1OC1CCCOC1.
What is the InChIKey of [3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine?
The InChIKey is VFTMZCRQDACVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-16-12-6-9(7-15)5-11(14)13(12)18-10-3-2-4-17-8-10/h5-6,10H,2-4,7-8,15H2,1H3.
What are the key properties of [3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine?
[3-chloro-5-methoxy-4-(oxan-3-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-3-yloxy)phenyl]methanamine is sourced from PubChem (CID 107134207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).