1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine

C18H27NO — CID 105181630

IUPAC1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine
SMILESCC#CCCC(CCOc1cccc(C)c1)NCCC
InChIInChI=1S/C18H27NO/c1-4-6-7-10-17(19-13-5-2)12-14-20-18-11-8-9-16(3)15-18/h8-9,11,15,17,19H,5,7,10,12-14H2,1-3H3
InChIKeyMIVKGQONKFAMSE-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.94
Rot. Bonds9

About 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine

1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine (PubChem CID 105181630) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine.

Molecular Properties

Compound Name1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine
PubChem CID105181630
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine
SMILESCC#CCCC(CCOc1cccc(C)c1)NCCC
InChIInChI=1S/C18H27NO/c1-4-6-7-10-17(19-13-5-2)12-14-20-18-11-8-9-16(3)15-18/h8-9,11,15,17,19H,5,7,10,12-14H2,1-3H3
InChIKeyMIVKGQONKFAMSE-UHFFFAOYSA-N
XLogP3.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1-(3-methylphenoxy)-N-propylheptan-3-amine
CID 107893363
1-(3-methylphenoxy)-N-propylbutan-2-amine
CID 62038069
6-methoxy-4-methyl-1-(3-methylphenoxy)-N-propylhexan-3-amine
CID 105185190
N-propyl-1-pyridin-2-yloct-6-yn-3-amine
CID 105181373
1-(4-methylphenyl)-N-propylhept-5-yn-2-amine
CID 104805231
1-(3-methylphenoxy)hex-5-yn-3-ylhydrazine
CID 105281608
4-(3-fluorophenoxy)-2-(propylamino)butan-1-ol
CID 64804364
3-(3-methylphenoxy)-1-(5-methylthiophen-3-yl)-N-propylpropan-1-amine
CID 105155679
3-(3-methylphenoxy)-N-propyl-1-pyrazin-2-ylpropan-1-amine
CID 105150138
1-phenyl-N-propylhept-5-yn-2-amine
CID 104804600
1-methoxy-N-methyl-4-(3-methylphenoxy)butan-2-amine
CID 105165685
4-[3-(dimethylamino)phenoxy]-2-(propylamino)butan-1-ol
CID 64809761

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine?
The IUPAC name of 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine (CID 105181630) is 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine.
What is the SMILES notation for 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine?
The canonical SMILES for 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine is CC#CCCC(CCOc1cccc(C)c1)NCCC.
What is the InChIKey of 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine?
The InChIKey is MIVKGQONKFAMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-4-6-7-10-17(19-13-5-2)12-14-20-18-11-8-9-16(3)15-18/h8-9,11,15,17,19H,5,7,10,12-14H2,1-3H3.
What are the key properties of 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine?
1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine has a molecular weight of 273.42 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenoxy)-N-propyloct-6-yn-3-amine is sourced from PubChem (CID 105181630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).