2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine

C18H31NO2 — CID 106456658

IUPAC2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine
SMILESCCCNCC(CCOCCC)Cc1ccc(OC)cc1
InChIInChI=1S/C18H31NO2/c1-4-11-19-15-17(10-13-21-12-5-2)14-16-6-8-18(20-3)9-7-16/h6-9,17,19H,4-5,10-15H2,1-3H3
InChIKeyOBEJLWVNEACAOT-UHFFFAOYSA-N
MW293.45 g/mol
LogP3.67
Rot. Bonds12

About 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine

2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine (PubChem CID 106456658) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine
PubChem CID106456658
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC Name2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine
SMILESCCCNCC(CCOCCC)Cc1ccc(OC)cc1
InChIInChI=1S/C18H31NO2/c1-4-11-19-15-17(10-13-21-12-5-2)14-16-6-8-18(20-3)9-7-16/h6-9,17,19H,4-5,10-15H2,1-3H3
InChIKeyOBEJLWVNEACAOT-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.67
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

4-ethoxy-2-[(4-methoxyphenyl)methyl]-N-(2-methylpropyl)butan-1-amine
CID 62516101
N-(2-methoxyethyl)-2-[(4-methoxyphenyl)methyl]-5-methylhexan-1-amine
CID 62718541
4-butoxy-N-ethyl-2-[(4-methylphenyl)methyl]butan-1-amine
CID 62515207
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966
2-[(4-methoxyphenyl)methyl]-N-methylhexan-1-amine
CID 55083396
4-ethoxy-2-[(4-methoxyphenyl)methyl]butan-1-ol
CID 66058011
2-[(4-methoxyphenyl)methyl]-4-propoxybutanoic acid
CID 106454843
2-[(4-fluorophenyl)methyl]-6-methoxy-N-propylhexan-1-amine
CID 104649200
2-[(3-chlorophenyl)methyl]-4-ethoxy-N-propylbutan-1-amine
CID 62515777
2-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 62720076
2-[(3-methoxyphenyl)methyl]-6-methyl-N-propylheptan-1-amine
CID 83148145
2-benzyl-3-phenyl-N-propylpropan-1-amine
CID 62530255

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine?
The IUPAC name of 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine (CID 106456658) is 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine is CCCNCC(CCOCCC)Cc1ccc(OC)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine?
The InChIKey is OBEJLWVNEACAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-4-11-19-15-17(10-13-21-12-5-2)14-16-6-8-18(20-3)9-7-16/h6-9,17,19H,4-5,10-15H2,1-3H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine?
2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine has a molecular weight of 293.45 g/mol, XLogP of 3.67, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl]-4-propoxy-N-propylbutan-1-amine is sourced from PubChem (CID 106456658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).