N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine

C16H27NO3 — CID 65176289

IUPACN-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(OCCCOCC)c1
InChIInChI=1S/C16H27NO3/c1-4-9-17-13-14-7-8-15(18-3)16(12-14)20-11-6-10-19-5-2/h7-8,12,17H,4-6,9-11,13H2,1-3H3
InChIKeySBQGVAGGZXGJKP-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.00
Rot. Bonds11

About N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine

N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine (PubChem CID 65176289) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine
PubChem CID65176289
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC NameN-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(OCCCOCC)c1
InChIInChI=1S/C16H27NO3/c1-4-9-17-13-14-7-8-15(18-3)16(12-14)20-11-6-10-19-5-2/h7-8,12,17H,4-6,9-11,13H2,1-3H3
InChIKeySBQGVAGGZXGJKP-UHFFFAOYSA-N
XLogP3.00
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.00
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-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 65176463
N-[(3-methoxy-4-nonoxyphenyl)methyl]propan-1-amine
CID 83951182
N-[(4-heptoxy-3-methoxyphenyl)methyl]propan-1-amine
CID 43278628
N-[[4-(ethoxymethoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 65369500
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361822
N-[(3-ethoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 2104080
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 60883012

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine (CID 65176289) is N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine is CCCNCc1ccc(OC)c(OCCCOCC)c1.
What is the InChIKey of N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine?
The InChIKey is SBQGVAGGZXGJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-9-17-13-14-7-8-15(18-3)16(12-14)20-11-6-10-19-5-2/h7-8,12,17H,4-6,9-11,13H2,1-3H3.
What are the key properties of N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine?
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 281.40 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 65176289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).