3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine

C16H27NO — CID 79626216

IUPAC3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)COc1ccc(C)cc1C
InChIInChI=1S/C16H27NO/c1-6-9-17-11-16(4,5)12-18-15-8-7-13(2)10-14(15)3/h7-8,10,17H,6,9,11-12H2,1-5H3
InChIKeyPUDQSSGSHQUWMJ-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.71
Rot. Bonds7

About 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine

3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine (PubChem CID 79626216) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine
PubChem CID79626216
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCNCC(C)(C)COc1ccc(C)cc1C
InChIInChI=1S/C16H27NO/c1-6-9-17-11-16(4,5)12-18-15-8-7-13(2)10-14(15)3/h7-8,10,17H,6,9,11-12H2,1-5H3
InChIKeyPUDQSSGSHQUWMJ-UHFFFAOYSA-N
XLogP3.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.71
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-dimethyl-N-propyl-3-(2,3,5-trimethylphenoxy)propan-1-amine
CID 79626726
3-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpropan-1-amine
CID 79627041
1-(2,4-dimethylphenoxy)-3-(ethylamino)-2-methylpropan-2-ol
CID 66336681
3-(2-methoxyphenoxy)-2,2-dimethyl-N-propylpropan-1-amine
CID 79628432
1-(2-tert-butyl-4-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66336391
1-(2,2-difluoropropoxy)-2,4-dimethylbenzene
CID 121391034
1-(2-tert-butyl-5-methylphenoxy)-2-methyl-3-(propylamino)propan-2-ol
CID 66334434
N-ethyl-2,2-dimethyl-3-(2-methylphenoxy)propan-1-amine
CID 79626871
2,2-dimethyl-N-propyl-3-(2,4,6-trimethylphenyl)propan-1-amine
CID 63522164
3-(2,4-dimethylphenoxy)-N-ethylpropan-1-amine
CID 29015412
2,2-dimethyl-N-propyl-3-quinolin-5-yloxypropan-1-amine
CID 103045759
N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]hexadecan-1-amine
CID 54855433

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine?
The IUPAC name of 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine (CID 79626216) is 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine is CCCNCC(C)(C)COc1ccc(C)cc1C.
What is the InChIKey of 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine?
The InChIKey is PUDQSSGSHQUWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-9-17-11-16(4,5)12-18-15-8-7-13(2)10-14(15)3/h7-8,10,17H,6,9,11-12H2,1-5H3.
What are the key properties of 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine?
3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenoxy)-2,2-dimethyl-N-propylpropan-1-amine is sourced from PubChem (CID 79626216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).