2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine

C17H27NO — CID 114470753

IUPAC2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine
SMILESC=C(C)CCOCc1ccccc1CNCC(C)C
InChIInChI=1S/C17H27NO/c1-14(2)9-10-19-13-17-8-6-5-7-16(17)12-18-11-15(3)4/h5-8,15,18H,1,9-13H2,2-4H3
InChIKeyLQUABIDWKPNZIK-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.91
Rot. Bonds9

About 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine

2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine (PubChem CID 114470753) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine
PubChem CID114470753
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine
SMILESC=C(C)CCOCc1ccccc1CNCC(C)C
InChIInChI=1S/C17H27NO/c1-14(2)9-10-19-13-17-8-6-5-7-16(17)12-18-11-15(3)4/h5-8,15,18H,1,9-13H2,2-4H3
InChIKeyLQUABIDWKPNZIK-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(3,3-dimethylbutoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66227505
methyl 2-[2-(3-methylbut-3-enoxymethyl)phenyl]acetate
CID 114469955
2-[2-(3-methylbut-3-enoxymethyl)phenyl]ethanamine
CID 114470709
N-[[3-ethoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114471621
N-[[2-(cyclopentylmethoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66322072
N-[[2-(2-methylpropoxymethyl)phenyl]methyl]ethanamine
CID 62445506
N-[2-[2-(3-methylbut-3-enoxymethyl)phenyl]ethyl]cyclopropanamine
CID 114470752
N-[[2-(cyclobutyloxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 55073049
N-[2-[[2-(ethylaminomethyl)phenyl]methoxy]ethyl]-N-propan-2-ylpropan-2-amine
CID 115505882
1-[[2-(methoxymethyl)phenyl]methylamino]propan-2-ol
CID 60924440
2-methyl-N-[[6-(3-methylbut-3-enoxy)-2-pyridinyl]methyl]propan-1-amine
CID 114470549
2-methyl-N-[[1-(2-methylprop-2-enyl)indol-7-yl]methyl]propan-1-amine
CID 79186089

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine (CID 114470753) is 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine is C=C(C)CCOCc1ccccc1CNCC(C)C.
What is the InChIKey of 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine?
The InChIKey is LQUABIDWKPNZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-14(2)9-10-19-13-17-8-6-5-7-16(17)12-18-11-15(3)4/h5-8,15,18H,1,9-13H2,2-4H3.
What are the key properties of 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine?
2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(3-methylbut-3-enoxymethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114470753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).