3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine

C18H31NO — CID 63475047

IUPAC3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine
SMILESCCCNC(COc1ccc(C(C)C)cc1)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-7-12-19-17(18(4,5)6)13-20-16-10-8-15(9-11-16)14(2)3/h8-11,14,17,19H,7,12-13H2,1-6H3
InChIKeyOOFUKOLDNGEWOX-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.60
Rot. Bonds7

About 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine

3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine (PubChem CID 63475047) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine
PubChem CID63475047
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine
SMILESCCCNC(COc1ccc(C(C)C)cc1)C(C)(C)C
InChIInChI=1S/C18H31NO/c1-7-12-19-17(18(4,5)6)13-20-16-10-8-15(9-11-16)14(2)3/h8-11,14,17,19H,7,12-13H2,1-6H3
InChIKeyOOFUKOLDNGEWOX-UHFFFAOYSA-N
XLogP4.60
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 ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-butan-2-ylphenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 107664180
1-(3-ethoxyphenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 62335575
6-(4-bromophenoxy)-2,2-dimethyl-N-propylhexan-3-amine
CID 63399776
1-(2-fluoro-3-methylphenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 107656957
2-methyl-1-(4-propan-2-ylphenoxy)-3-(propylamino)propan-2-ol
CID 66334410
1-(5-fluoro-2-methylphenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 102981095
1-(2,5-difluorophenoxy)-3,3-dimethyl-N-propylbutan-2-amine
CID 63269936
2-methyl-3-[4-[1-(propylamino)ethyl]phenoxy]propanamide
CID 43311925
1-(4-ethoxyphenyl)-3-methyl-2-(propylamino)butan-1-ol
CID 82314062
1-methoxy-4-propan-2-ylbenzene;1-(2-methylpropoxy)-4-propan-2-ylbenzene
CID 163393243
N-[1-(4-chlorophenyl)-2-phenoxyethyl]propan-1-amine
CID 63416707
1-(4-ethoxyphenyl)-4,4-dimethyl-N-propylpentan-1-amine
CID 115849837

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine?
The IUPAC name of 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine (CID 63475047) is 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine.
What is the SMILES notation for 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine?
The canonical SMILES for 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine is CCCNC(COc1ccc(C(C)C)cc1)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine?
The InChIKey is OOFUKOLDNGEWOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-7-12-19-17(18(4,5)6)13-20-16-10-8-15(9-11-16)14(2)3/h8-11,14,17,19H,7,12-13H2,1-6H3.
What are the key properties of 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine?
3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine has a molecular weight of 277.45 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-propan-2-ylphenoxy)-N-propylbutan-2-amine is sourced from PubChem (CID 63475047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).