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

C12H16ClNO3 — CID 63556548

IUPAC[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Cl)c1OC1CCOC1
InChIInChI=1S/C12H16ClNO3/c1-15-11-5-8(6-14)4-10(13)12(11)17-9-2-3-16-7-9/h4-5,9H,2-3,6-7,14H2,1H3
InChIKeyVOKWKBVFXSDSIT-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.98
Rot. Bonds4

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

[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine (PubChem CID 63556548) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is [3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
PubChem CID63556548
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine
SMILESCOc1cc(CN)cc(Cl)c1OC1CCOC1
InChIInChI=1S/C12H16ClNO3/c1-15-11-5-8(6-14)4-10(13)12(11)17-9-2-3-16-7-9/h4-5,9H,2-3,6-7,14H2,1H3
InChIKeyVOKWKBVFXSDSIT-UHFFFAOYSA-N
XLogP1.98
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-chloro-5-methoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134207
[3-chloro-5-methoxy-4-(oxan-4-yloxy)phenyl]methanamine
CID 63937215
[3-methoxy-5-(oxolan-3-yloxy)phenyl]methanamine
CID 103565975
(3-chloro-5-cyclopentyloxy-4-methoxyphenyl)methanamine
CID 117392726
[5-chloro-3-methoxy-2-(oxan-4-yloxy)phenyl]methanamine
CID 104664075
O-[(3-chloro-4-cyclopentyloxy-5-methoxyphenyl)methyl]hydroxylamine
CID 117432318
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanamine
CID 61344623
N-[[3-bromo-5-methoxy-4-(oxolan-3-yloxy)phenyl]methyl]cyclopropanamine
CID 63557340
2-(3-chloro-4-cyclopropyloxy-5-methoxyphenyl)acetonitrile
CID 84798852
3-[3-methoxy-4-(oxolan-3-yloxy)phenyl]propan-1-amine
CID 115005123
N-[[5-chloro-3-methoxy-2-(oxolan-3-yloxy)phenyl]methyl]propan-2-amine
CID 104664869
[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134317

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine?
The IUPAC name of [3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine (CID 63556548) is [3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine.
What is the SMILES notation for [3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine?
The canonical SMILES for [3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine is COc1cc(CN)cc(Cl)c1OC1CCOC1.
What is the InChIKey of [3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine?
The InChIKey is VOKWKBVFXSDSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-15-11-5-8(6-14)4-10(13)12(11)17-9-2-3-16-7-9/h4-5,9H,2-3,6-7,14H2,1H3.
What are the key properties of [3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine?
[3-chloro-5-methoxy-4-(oxolan-3-yloxy)phenyl]methanamine has a molecular weight of 257.72 g/mol, XLogP of 1.98, 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-(oxolan-3-yloxy)phenyl]methanamine is sourced from PubChem (CID 63556548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).