N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine

C21H29NO2 — CID 17054951

IUPACN-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(OCc2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C21H29NO2/c1-4-6-13-22-15-19-11-12-20(21(14-19)23-5-2)24-16-18-9-7-17(3)8-10-18/h7-12,14,22H,4-6,13,15-16H2,1-3H3
InChIKeyLTBFFCINDIFJRP-UHFFFAOYSA-N
MW327.47 g/mol
LogP4.86
Rot. Bonds10

About N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine

N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine (PubChem CID 17054951) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
PubChem CID17054951
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC NameN-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(OCc2ccc(C)cc2)c(OCC)c1
InChIInChI=1S/C21H29NO2/c1-4-6-13-22-15-19-11-12-20(21(14-19)23-5-2)24-16-18-9-7-17(3)8-10-18/h7-12,14,22H,4-6,13,15-16H2,1-3H3
InChIKeyLTBFFCINDIFJRP-UHFFFAOYSA-N
XLogP4.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methoxypropan-1-amine
CID 17209453
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]butan-1-amine
CID 4722560
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-methoxyethanamine;hydrochloride
CID 17055029
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4719473
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine;hydrochloride
CID 17293936
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine
CID 4722733
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331216
1-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-methylmethanamine;hydrochloride
CID 6471417
1-[2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17055015
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17055041
N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]butan-1-amine;hydrochloride
CID 2959787
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536

Frequently Asked Questions

What is the IUPAC name of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine (CID 17054951) is N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine is CCCCNCc1ccc(OCc2ccc(C)cc2)c(OCC)c1.
What is the InChIKey of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine?
The InChIKey is LTBFFCINDIFJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-4-6-13-22-15-19-11-12-20(21(14-19)23-5-2)24-16-18-9-7-17(3)8-10-18/h7-12,14,22H,4-6,13,15-16H2,1-3H3.
What are the key properties of N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine?
N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine has a molecular weight of 327.47 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-1-amine is sourced from PubChem (CID 17054951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).