N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine

C16H27NO3 — CID 61483916

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCOc1ccc(CNCCOCCC(C)C)cc1OC
InChIInChI=1S/C16H27NO3/c1-13(2)7-9-20-10-8-17-12-14-5-6-15(18-3)16(11-14)19-4/h5-6,11,13,17H,7-10,12H2,1-4H3
InChIKeyOCNDHBZGHPRJMT-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.86
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine

N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine (PubChem CID 61483916) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
PubChem CID61483916
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine
SMILESCOc1ccc(CNCCOCCC(C)C)cc1OC
InChIInChI=1S/C16H27NO3/c1-13(2)7-9-20-10-8-17-12-14-5-6-15(18-3)16(11-14)19-4/h5-6,11,13,17H,7-10,12H2,1-4H3
InChIKeyOCNDHBZGHPRJMT-UHFFFAOYSA-N
XLogP2.86
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
CID 65340715
N-[[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]ethanamine
CID 61484060
N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2-methylpropoxy)ethanamine
CID 115584619
1-[3-methoxy-4-[2-(3-methylbutoxy)ethoxy]phenyl]-N-methylmethanamine
CID 61484059
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206743
2-methoxy-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]ethanamine
CID 39366584
3-butoxy-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 17207562
N-[(4-tert-butylphenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 63477065
(3R)-N-[(3,4-dimethoxyphenyl)methyl]-6-methyl-3-(4-propan-2-yloxyphenyl)heptan-1-amine
CID 7707299
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N-[(3,4-dimethoxyphenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 115711694
N-[[3-methoxy-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 106449780

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine (CID 61483916) is N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine is COc1ccc(CNCCOCCC(C)C)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine?
The InChIKey is OCNDHBZGHPRJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-13(2)7-9-20-10-8-17-12-14-5-6-15(18-3)16(11-14)19-4/h5-6,11,13,17H,7-10,12H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine?
N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine has a molecular weight of 281.40 g/mol, XLogP of 2.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(3-methylbutoxy)ethanamine is sourced from PubChem (CID 61483916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).