1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine

C16H27NO — CID 114209330

IUPAC1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(C)c1OCCCC(C)(C)C
InChIInChI=1S/C16H27NO/c1-13-8-6-9-14(12-17-5)15(13)18-11-7-10-16(2,3)4/h6,8-9,17H,7,10-12H2,1-5H3
InChIKeyIDHCCROSIQGYGM-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.92
Rot. Bonds6

About 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine

1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine (PubChem CID 114209330) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine
PubChem CID114209330
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cccc(C)c1OCCCC(C)(C)C
InChIInChI=1S/C16H27NO/c1-13-8-6-9-14(12-17-5)15(13)18-11-7-10-16(2,3)4/h6,8-9,17H,7,10-12H2,1-5H3
InChIKeyIDHCCROSIQGYGM-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.92
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

N-methyl-1-(3-methyl-2-pentoxyphenyl)methanamine
CID 112608352
1-(2-decoxy-3-methylphenyl)-N-methylmethanamine
CID 115952261
N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112610090
N,N-dimethyl-4-[2-methyl-6-(methylaminomethyl)phenoxy]butanamide
CID 112608394
2-[2-methyl-6-(methylaminomethyl)phenoxy]acetonitrile
CID 112608438
1-[2-methyl-6-(methylaminomethyl)phenoxy]propan-2-ol
CID 112608228
N-methyl-1-[3-methyl-2-(2-propan-2-ylsulfonylethoxy)phenyl]methanamine
CID 106722446
N-methyl-1-[3-methyl-2-(pyrimidin-2-ylmethoxy)phenyl]methanamine
CID 112608398
N-methyl-1-[3-methyl-2-(2-methylprop-2-enoxy)phenyl]methanamine
CID 112608358
N-[[2-(3-fluoropropoxy)-3-methylphenyl]methyl]ethanamine
CID 112609046
N-[(2-heptoxy-3-methylphenyl)methyl]-2-methylpropan-2-amine
CID 115954178
N-methyl-1-[3-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methanamine
CID 112608370

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine (CID 114209330) is 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine is CNCc1cccc(C)c1OCCCC(C)(C)C.
What is the InChIKey of 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine?
The InChIKey is IDHCCROSIQGYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-8-6-9-14(12-17-5)15(13)18-11-7-10-16(2,3)4/h6,8-9,17H,7,10-12H2,1-5H3.
What are the key properties of 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine?
1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine has a molecular weight of 249.40 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 114209330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).