N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine

C18H31NO3 — CID 54847674

IUPACN-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cccc(OC)c1OCCOC
InChIInChI=1S/C18H31NO3/c1-4-5-6-7-8-12-19-15-16-10-9-11-17(21-3)18(16)22-14-13-20-2/h9-11,19H,4-8,12-15H2,1-3H3
InChIKeyNLDQBSVZQAFZTN-UHFFFAOYSA-N
MW309.45 g/mol
LogP3.78
Rot. Bonds13

About N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine

N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine (PubChem CID 54847674) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine.

Molecular Properties

Compound NameN-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
PubChem CID54847674
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC NameN-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
SMILESCCCCCCCNCc1cccc(OC)c1OCCOC
InChIInChI=1S/C18H31NO3/c1-4-5-6-7-8-12-19-15-16-10-9-11-17(21-3)18(16)22-14-13-20-2/h9-11,19H,4-8,12-15H2,1-3H3
InChIKeyNLDQBSVZQAFZTN-UHFFFAOYSA-N
XLogP3.78
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-hexoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805393
N-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]octan-1-amine
CID 54807521
N-[(3-methoxy-2-octoxyphenyl)methyl]propan-1-amine
CID 54804925
3-[(2-heptoxy-3-methoxyphenyl)methylamino]propan-1-ol
CID 54849124
N-[[2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797439
2-methoxy-N-[(3-methoxy-2-propoxyphenyl)methyl]ethanamine
CID 39356672
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]ethanamine
CID 43471950
N-[[3-methoxy-2-(2-phenoxyethoxy)phenyl]methyl]butan-1-amine
CID 54805198
N-[(3-methoxy-2-pentoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804480
N-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331211
1-(3-methoxy-2-octoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 54803574
N-[(2-hexoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487393

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine?
The IUPAC name of N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine (CID 54847674) is N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine.
What is the SMILES notation for N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine?
The canonical SMILES for N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine is CCCCCCCNCc1cccc(OC)c1OCCOC.
What is the InChIKey of N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine?
The InChIKey is NLDQBSVZQAFZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-4-5-6-7-8-12-19-15-16-10-9-11-17(21-3)18(16)22-14-13-20-2/h9-11,19H,4-8,12-15H2,1-3H3.
What are the key properties of N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine?
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine has a molecular weight of 309.45 g/mol, XLogP of 3.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine is sourced from PubChem (CID 54847674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).