1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine

C16H27NO — CID 105120236

IUPAC1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine
SMILESCCCOCCC(NCC)c1cc(C)ccc1C
InChIInChI=1S/C16H27NO/c1-5-10-18-11-9-16(17-6-2)15-12-13(3)7-8-14(15)4/h7-8,12,16-17H,5-6,9-11H2,1-4H3
InChIKeyXEBMKOJVPMMBSN-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.77
Rot. Bonds8

About 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine

1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine (PubChem CID 105120236) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine
PubChem CID105120236
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine
SMILESCCCOCCC(NCC)c1cc(C)ccc1C
InChIInChI=1S/C16H27NO/c1-5-10-18-11-9-16(17-6-2)15-12-13(3)7-8-14(15)4/h7-8,12,16-17H,5-6,9-11H2,1-4H3
InChIKeyXEBMKOJVPMMBSN-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.77
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

1-(2,5-dimethylphenyl)-N-methyl-3-propoxypropan-1-amine
CID 105120142
1-(2,5-dimethylphenyl)-N-ethyl-4-methylpentan-1-amine
CID 43490798
1-(2,5-dimethylphenyl)-N-ethylpropan-1-amine
CID 43490783
1-(2,5-dimethylphenyl)-N-ethyl-2-pentan-2-yloxyethanamine
CID 102981309
1-(2,5-dimethylphenyl)-N-ethyl-2-[2-(2-methoxyethoxy)ethoxy]ethanamine
CID 104560875
1-(2,5-dimethylphenyl)-N-ethyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106447347
N-ethyl-3-(2-methoxyethoxy)-1-(2-methoxy-5-methylphenyl)propan-1-amine
CID 102928464
1-(2,5-dimethylphenyl)-N-ethyl-3-phenylpropan-1-amine
CID 43490830
1-(2,4-dichlorophenyl)-N-ethyl-3-propoxypropan-1-amine
CID 114281159
1-(2,6-difluoro-3-methylphenyl)-N-ethyl-3-propoxypropan-1-amine
CID 105175820
1-(2,5-dimethylphenyl)-N-ethyl-3-(2-methylphenyl)propan-1-amine
CID 105120553
1-(2,5-dimethylphenyl)-N-ethyl-2-propylsulfanylethanamine
CID 64614076

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine?
The IUPAC name of 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine (CID 105120236) is 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine.
What is the SMILES notation for 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine?
The canonical SMILES for 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine is CCCOCCC(NCC)c1cc(C)ccc1C.
What is the InChIKey of 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine?
The InChIKey is XEBMKOJVPMMBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-10-18-11-9-16(17-6-2)15-12-13(3)7-8-14(15)4/h7-8,12,16-17H,5-6,9-11H2,1-4H3.
What are the key properties of 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine?
1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)-N-ethyl-3-propoxypropan-1-amine is sourced from PubChem (CID 105120236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).