3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine

C18H31NO — CID 63497031

IUPAC3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine
SMILESCCCNCC(Oc1cc(C(C)C)ccc1C)C(C)C
InChIInChI=1S/C18H31NO/c1-7-10-19-12-18(14(4)5)20-17-11-16(13(2)3)9-8-15(17)6/h8-9,11,13-14,18-19H,7,10,12H2,1-6H3
InChIKeyZPAYIJVCAPRMHD-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.52
Rot. Bonds8

About 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine

3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine (PubChem CID 63497031) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine
PubChem CID63497031
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine
SMILESCCCNCC(Oc1cc(C(C)C)ccc1C)C(C)C
InChIInChI=1S/C18H31NO/c1-7-10-19-12-18(14(4)5)20-17-11-16(13(2)3)9-8-15(17)6/h8-9,11,13-14,18-19H,7,10,12H2,1-6H3
InChIKeyZPAYIJVCAPRMHD-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methyl-5-propan-2-ylphenoxy)-N-propylpropan-1-amine
CID 62484519
2-(5-bromo-2-methylphenoxy)-3-methyl-N-propylbutan-1-amine
CID 107286248
3-methyl-2-(4-propan-2-ylphenoxy)-N-propylbutan-1-amine
CID 63498370
2-butan-2-yloxy-1-methyl-4-propan-2-ylbenzene
CID 81005711
3-(2-methyl-5-propan-2-ylphenoxy)heptan-4-ol
CID 63465952
2-(2-methyl-5-propan-2-ylphenoxy)-N-propylpentan-3-amine
CID 63500724
2-(3-methoxyphenoxy)-3-methyl-N-propylbutan-1-amine
CID 62454884
2-(2-bromo-4-fluorophenoxy)-3-methyl-N-propylbutan-1-amine
CID 55078029
3-methyl-2-phenoxy-N-propylbutan-1-amine
CID 62454475
1-methyl-4-propan-2-yl-2-propoxybenzene
CID 78907679
2-methyl-N-[2-(2-methyl-5-propan-2-ylphenoxy)propyl]propan-2-amine
CID 63496668
3-amino-4,4-dimethyl-2-(2-methyl-5-propan-2-ylphenoxy)pentan-1-ol
CID 114358206

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine?
The IUPAC name of 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine (CID 63497031) is 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine?
The canonical SMILES for 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine is CCCNCC(Oc1cc(C(C)C)ccc1C)C(C)C.
What is the InChIKey of 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine?
The InChIKey is ZPAYIJVCAPRMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-7-10-19-12-18(14(4)5)20-17-11-16(13(2)3)9-8-15(17)6/h8-9,11,13-14,18-19H,7,10,12H2,1-6H3.
What are the key properties of 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine?
3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methyl-5-propan-2-ylphenoxy)-N-propylbutan-1-amine is sourced from PubChem (CID 63497031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).