5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine

C17H29NO3 — CID 79003454

IUPAC5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine
SMILESCOc1ccc(CNCCCCC(C)C)c(OC)c1OC
InChIInChI=1S/C17H29NO3/c1-13(2)8-6-7-11-18-12-14-9-10-15(19-3)17(21-5)16(14)20-4/h9-10,13,18H,6-8,11-12H2,1-5H3
InChIKeyNKKLEPXNWQMMAW-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.63
Rot. Bonds10

About 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine

5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine (PubChem CID 79003454) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine.

Molecular Properties

Compound Name5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine
PubChem CID79003454
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine
SMILESCOc1ccc(CNCCCCC(C)C)c(OC)c1OC
InChIInChI=1S/C17H29NO3/c1-13(2)8-6-7-11-18-12-14-9-10-15(19-3)17(21-5)16(14)20-4/h9-10,13,18H,6-8,11-12H2,1-5H3
InChIKeyNKKLEPXNWQMMAW-UHFFFAOYSA-N
XLogP3.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.63
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'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
3-propan-2-yloxy-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17209007
2-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 4719122
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
5-[(2,3,4-trimethoxyphenyl)methylamino]pentanamide
CID 106234716
N'-methyl-N'-propan-2-yl-N-[(2,3,4-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 62635743
4-[(2,3,4-trimethoxyphenyl)methylamino]butanoic acid
CID 60782759
3-methylsulfinyl-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
CID 115632884
2-methyl-1-(4-methylpentyl)-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111943194
N-[(2-methoxy-5-methylphenyl)methyl]-4-methylpentan-1-amine
CID 60744416
2,2,3-trimethyl-N-[(2,3,4-trimethoxyphenyl)methyl]butan-1-amine
CID 102610003
N-[(2-fluoro-4-methoxyphenyl)methyl]-7-methyloctan-1-amine
CID 107814945

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine?
The IUPAC name of 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine (CID 79003454) is 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine.
What is the SMILES notation for 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine?
The canonical SMILES for 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine is COc1ccc(CNCCCCC(C)C)c(OC)c1OC.
What is the InChIKey of 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine?
The InChIKey is NKKLEPXNWQMMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-13(2)8-6-7-11-18-12-14-9-10-15(19-3)17(21-5)16(14)20-4/h9-10,13,18H,6-8,11-12H2,1-5H3.
What are the key properties of 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine?
5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine has a molecular weight of 295.42 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(2,3,4-trimethoxyphenyl)methyl]hexan-1-amine is sourced from PubChem (CID 79003454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).