3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine

C16H27NO3 — CID 17207562

IUPAC3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO3/c1-4-5-10-20-11-6-9-17-13-14-7-8-15(18-2)16(12-14)19-3/h7-8,12,17H,4-6,9-11,13H2,1-3H3
InChIKeyGWLFPWIKTLMIEY-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.00
Rot. Bonds11

About 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine

3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine (PubChem CID 17207562) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
PubChem CID17207562
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
SMILESCCCCOCCCNCc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H27NO3/c1-4-5-10-20-11-6-9-17-13-14-7-8-15(18-2)16(12-14)19-3/h7-8,12,17H,4-6,9-11,13H2,1-3H3
InChIKeyGWLFPWIKTLMIEY-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

2-[4-[(3-butoxypropylamino)methyl]-2-methoxyphenoxy]ethanol;hydrochloride
CID 17207962
N-[(3,4-dimethoxyphenyl)methyl]heptan-1-amine;hydrochloride
CID 17291147
N-[(4-butoxy-3-methoxyphenyl)methyl]hexan-1-amine
CID 54805178
N-[(4-methoxy-3-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 82942119
3-methoxy-N-[(3-methoxy-4-pentoxyphenyl)methyl]propan-1-amine
CID 54849470
N'-[(3,4-dimethoxyphenyl)methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17294501
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
N-[[3-(butoxymethyl)-4-methoxyphenyl]methyl]propan-1-amine
CID 62017264
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 65176289
N-[(4-butoxy-3-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 54804537
N-[(3-methoxy-4-octoxyphenyl)methyl]propan-1-amine
CID 54804945

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine (CID 17207562) is 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine is CCCCOCCCNCc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is GWLFPWIKTLMIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-4-5-10-20-11-6-9-17-13-14-7-8-15(18-2)16(12-14)19-3/h7-8,12,17H,4-6,9-11,13H2,1-3H3.
What are the key properties of 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine?
3-butoxy-N-[(3,4-dimethoxyphenyl)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 3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 17207562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).