2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine

C18H31NO — CID 83139642

IUPAC2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
SMILESCOCCNCC(Cc1cc(C)ccc1C)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-14-7-8-15(2)16(11-14)12-17(18(3,4)5)13-19-9-10-20-6/h7-8,11,17,19H,9-10,12-13H2,1-6H3
InChIKeyUHNDUHOHYFNJJB-UHFFFAOYSA-N
MW277.45 g/mol
LogP3.74
Rot. Bonds7

About 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine

2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine (PubChem CID 83139642) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
PubChem CID83139642
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
SMILESCOCCNCC(Cc1cc(C)ccc1C)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-14-7-8-15(2)16(11-14)12-17(18(3,4)5)13-19-9-10-20-6/h7-8,11,17,19H,9-10,12-13H2,1-6H3
InChIKeyUHNDUHOHYFNJJB-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.74
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-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83139452
5-(2,5-dimethylphenyl)-N-(2-methoxyethyl)-3,3-dimethylpentan-1-amine
CID 65304461
1-(2,4-dimethylphenyl)-2-(2-methoxyethylamino)ethanol
CID 62772788
2-[(2,5-dimethylpyrazol-3-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83139258
4-(2,5-dimethylphenyl)-2,3-dimethyl-N-propylbutan-1-amine
CID 81016684
N-(2-methoxyethyl)-2-[(2-methoxy-5-methylphenyl)methyl]-4-methylpentan-1-amine
CID 62717677
2-(2,4-dimethylphenyl)sulfanyl-N-(2-methoxyethyl)propan-1-amine
CID 62583714
N-(2-methoxyethyl)-3-methyl-2-[(2-methylphenyl)methyl]butan-1-amine
CID 62718997
1-(2,5-dimethylphenyl)-5-methoxypentan-2-ol
CID 65091903
1-(2,5-dimethylphenyl)-6-methoxy-N-methylhexan-2-amine
CID 112754817
N-(2-methoxyethyl)-3,3-dimethyl-2-(trimethylsilylmethyl)butan-1-amine
CID 106323897
2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine
CID 83141541

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
The IUPAC name of 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine (CID 83139642) is 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
The canonical SMILES for 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine is COCCNCC(Cc1cc(C)ccc1C)C(C)(C)C.
What is the InChIKey of 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
The InChIKey is UHNDUHOHYFNJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-14-7-8-15(2)16(11-14)12-17(18(3,4)5)13-19-9-10-20-6/h7-8,11,17,19H,9-10,12-13H2,1-6H3.
What are the key properties of 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine?
2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 83139642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).