3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine

C16H25NO — CID 4136006

IUPAC3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C16H25NO/c1-5-9-17-10-6-11-18-16-12-14(4)7-8-15(16)13(2)3/h5,7-8,12-13,17H,1,6,9-11H2,2-4H3
InChIKeyDWNHEXHYCFIOAF-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.66
Rot. Bonds8

About 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine

3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine (PubChem CID 4136006) has the molecular formula C16H25NO and a molecular weight of 247.38 g/mol. Its IUPAC name is 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine
PubChem CID4136006
Molecular FormulaC16H25NO
Molecular Weight247.38 g/mol
Exact Mass247.19
IUPAC Name3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine
SMILESC=CCNCCCOc1cc(C)ccc1C(C)C
InChIInChI=1S/C16H25NO/c1-5-9-17-10-6-11-18-16-12-14(4)7-8-15(16)13(2)3/h5,7-8,12-13,17H,1,6,9-11H2,2-4H3
InChIKeyDWNHEXHYCFIOAF-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.66
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

3-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 63506069
3-(5-methyl-2-propan-2-ylphenoxy)-N-(pyridin-3-ylmethyl)propan-1-amine chloride
CID 53347743
5-methyl-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]hexan-2-amine
CID 63504935
methyl N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]carbamate
CID 4280995
3,5-dichloro-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline
CID 54796892
2-(5-methyl-2-propan-2-ylphenoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 54798989
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
2-methoxy-N-(2-methoxyethyl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 5262022
N-(3-methoxypropyl)-4-(4-methyl-2-prop-2-enylphenoxy)butan-1-amine
CID 2581626
1-(furan-2-yl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 62571514
2-(5-methyl-2-propan-2-ylphenoxy)-N-(oxolan-3-ylmethyl)ethanamine
CID 62573045
butyl-methyl-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium
CID 2581375

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine?
The IUPAC name of 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine (CID 4136006) is 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine is C=CCNCCCOc1cc(C)ccc1C(C)C.
What is the InChIKey of 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine?
The InChIKey is DWNHEXHYCFIOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO/c1-5-9-17-10-6-11-18-16-12-14(4)7-8-15(16)13(2)3/h5,7-8,12-13,17H,1,6,9-11H2,2-4H3.
What are the key properties of 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine?
3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine has a molecular weight of 247.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 4136006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).