N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine

C15H22ClNO3 — CID 4717413

IUPACN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCO2)cc(Cl)c1OC
InChIInChI=1S/C15H22ClNO3/c1-3-19-14-8-11(7-13(16)15(14)18-2)9-17-10-12-5-4-6-20-12/h7-8,12,17H,3-6,9-10H2,1-2H3
InChIKeyGYRMGVWBSOMKOU-UHFFFAOYSA-N
MW299.80 g/mol
LogP3.02
Rot. Bonds7

About N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine

N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 4717413) has the molecular formula C15H22ClNO3 and a molecular weight of 299.80 g/mol. Its IUPAC name is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID4717413
Molecular FormulaC15H22ClNO3
Molecular Weight299.80 g/mol
Exact Mass299.13
IUPAC NameN-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCCOc1cc(CNCC2CCCO2)cc(Cl)c1OC
InChIInChI=1S/C15H22ClNO3/c1-3-19-14-8-11(7-13(16)15(14)18-2)9-17-10-12-5-4-6-20-12/h7-8,12,17H,3-6,9-10H2,1-2H3
InChIKeyGYRMGVWBSOMKOU-UHFFFAOYSA-N
XLogP3.02
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.80
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine (CID 4717413) is N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is CCOc1cc(CNCC2CCCO2)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is GYRMGVWBSOMKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3/c1-3-19-14-8-11(7-13(16)15(14)18-2)9-17-10-12-5-4-6-20-12/h7-8,12,17H,3-6,9-10H2,1-2H3.
What are the key properties of N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 299.80 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 4717413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).