1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine

C18H31NO2 — CID 62018951

IUPAC1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine
SMILESCCCCCCCCOCc1cc(CNC)ccc1OC
InChIInChI=1S/C18H31NO2/c1-4-5-6-7-8-9-12-21-15-17-13-16(14-19-2)10-11-18(17)20-3/h10-11,13,19H,4-9,12,14-15H2,1-3H3
InChIKeyHQSSEXFTSWHZMN-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.29
Rot. Bonds12

About 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine

1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine (PubChem CID 62018951) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine
PubChem CID62018951
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine
SMILESCCCCCCCCOCc1cc(CNC)ccc1OC
InChIInChI=1S/C18H31NO2/c1-4-5-6-7-8-9-12-21-15-17-13-16(14-19-2)10-11-18(17)20-3/h10-11,13,19H,4-9,12,14-15H2,1-3H3
InChIKeyHQSSEXFTSWHZMN-UHFFFAOYSA-N
XLogP4.29
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-methoxy-3-(3-methoxypropoxymethyl)phenyl]-N-methylmethanamine
CID 62018577
1-[4-methoxy-3-(4,4,4-trifluorobutoxymethyl)phenyl]-N-methylmethanamine
CID 82790045
N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
N-[[3-(2-butoxyethoxymethyl)-4-methoxyphenyl]methyl]ethanamine
CID 62017074
1-[4-methoxy-3-(octan-2-yloxymethyl)phenyl]-N-methylmethanamine
CID 62019677
3-[[3-(butoxymethyl)-4-methoxyphenyl]methylamino]propan-1-ol
CID 90741984
3-(hexoxymethyl)-4-methoxyaniline
CID 43134692
N-[[4-methoxy-3-(4-methylpentoxymethyl)phenyl]methyl]ethanamine
CID 62017826
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
1-(4-methoxy-3-propoxyphenyl)-N-methylmethanamine
CID 15079025
2-methoxy-4-(tetradecoxymethyl)phenol
CID 15468909
2-methoxy-4-(octoxymethyl)benzonitrile
CID 106788564

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine (CID 62018951) is 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine is CCCCCCCCOCc1cc(CNC)ccc1OC.
What is the InChIKey of 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine?
The InChIKey is HQSSEXFTSWHZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-5-6-7-8-9-12-21-15-17-13-16(14-19-2)10-11-18(17)20-3/h10-11,13,19H,4-9,12,14-15H2,1-3H3.
What are the key properties of 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine?
1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine has a molecular weight of 293.45 g/mol, XLogP of 4.29, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(octoxymethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 62018951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).