N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine

C18H31NO — CID 63474013

IUPACN-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine
SMILESCCCNC(COCCC(C)C)c1ccc(C)cc1C
InChIInChI=1S/C18H31NO/c1-6-10-19-18(13-20-11-9-14(2)3)17-8-7-15(4)12-16(17)5/h7-8,12,14,18-19H,6,9-11,13H2,1-5H3
InChIKeyVGOLOJNXOSCAIT-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.41
Rot. Bonds9

About N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine

N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine (PubChem CID 63474013) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine
PubChem CID63474013
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC NameN-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine
SMILESCCCNC(COCCC(C)C)c1ccc(C)cc1C
InChIInChI=1S/C18H31NO/c1-6-10-19-18(13-20-11-9-14(2)3)17-8-7-15(4)12-16(17)5/h7-8,12,14,18-19H,6,9-11,13H2,1-5H3
InChIKeyVGOLOJNXOSCAIT-UHFFFAOYSA-N
XLogP4.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.41
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-(2,4-dimethylphenyl)-N-ethyl-2-(4-methylpentoxy)ethanamine
CID 63475815
1-(2,4-dimethylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028958
1-(2,4-dimethylphenyl)-N-ethyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106447398
1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethanamine
CID 43184437
1-(2,4-dimethylphenyl)-3-methyl-N-propylhexan-1-amine
CID 115845635
N-[1-(2,4-dimethylphenyl)-2-phenoxyethyl]propan-1-amine
CID 63416221
1-(2,4-dimethylphenyl)-N-ethyl-2-hexoxyethanamine
CID 63475828
N-[2-cyclohexyloxy-1-(2,4-dimethylphenyl)ethyl]propan-1-amine
CID 63475749
N-[2-(2,2-difluoroethoxy)-1-(2,5-dimethylphenyl)ethyl]propan-1-amine
CID 82004844
1-(2,5-dimethylphenyl)-N-ethyl-2-[2-(2-methylpropoxy)ethoxy]ethanamine
CID 106447347
1-(2,4-dimethylphenyl)-4-methoxy-4-methyl-N-propylpentan-1-amine
CID 103031475
1-(2,4-dimethylphenyl)-N-propylbut-3-yn-1-amine
CID 114977787

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine?
The IUPAC name of N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine (CID 63474013) is N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine is CCCNC(COCCC(C)C)c1ccc(C)cc1C.
What is the InChIKey of N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine?
The InChIKey is VGOLOJNXOSCAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-6-10-19-18(13-20-11-9-14(2)3)17-8-7-15(4)12-16(17)5/h7-8,12,14,18-19H,6,9-11,13H2,1-5H3.
What are the key properties of N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine?
N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dimethylphenyl)-2-(3-methylbutoxy)ethyl]propan-1-amine is sourced from PubChem (CID 63474013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).