3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine

C18H31NO — CID 79628807

IUPAC3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(C)(C)COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H31NO/c1-14(2)19-12-18(6,7)13-20-16-10-8-9-15(11-16)17(3,4)5/h8-11,14,19H,12-13H2,1-7H3
InChIKeyWRCOBJJRZIYZBV-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.39
Rot. Bonds6

About 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine

3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine (PubChem CID 79628807) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
PubChem CID79628807
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
SMILESCC(C)NCC(C)(C)COc1cccc(C(C)(C)C)c1
InChIInChI=1S/C18H31NO/c1-14(2)19-12-18(6,7)13-20-16-10-8-9-15(11-16)17(3,4)5/h8-11,14,19H,12-13H2,1-7H3
InChIKeyWRCOBJJRZIYZBV-UHFFFAOYSA-N
XLogP4.39
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 79626396
2,2-dimethyl-3-naphthalen-2-yloxy-N-propan-2-ylpropan-1-amine
CID 79626422
1-(3-bromo-2,2-dimethylpropoxy)-3-tert-butylbenzene
CID 64995339
3-(4-ethylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine
CID 79626545
2-(3-tert-butylphenoxy)-N-propan-2-ylbutan-1-amine
CID 55196778
2,2-dimethyl-3-(3-methylphenoxy)-N-(2-methylpropyl)propan-1-amine
CID 79626708
N-tert-butyl-3-(3-ethoxyphenoxy)-2,2-dimethylpropan-1-amine
CID 79621302
(2S)-4-(3-tert-butylphenoxy)butan-2-amine
CID 39245152
1-amino-3-(3-tert-butylphenoxy)-2-methylpropan-2-ol
CID 64815259
2-(3-tert-butylphenoxy)-3-methoxy-N-propan-2-ylpropan-1-amine
CID 103228503
2,2-dimethyl-N-propan-2-yl-3-(2-propoxyphenoxy)propan-1-amine
CID 79627722
2-[2-(3-tert-butylphenoxy)ethyl]-1-propan-2-ylguanidine;hydroiodide
CID 111813077

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine (CID 79628807) is 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine is CC(C)NCC(C)(C)COc1cccc(C(C)(C)C)c1.
What is the InChIKey of 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine?
The InChIKey is WRCOBJJRZIYZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-14(2)19-12-18(6,7)13-20-16-10-8-9-15(11-16)17(3,4)5/h8-11,14,19H,12-13H2,1-7H3.
What are the key properties of 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine?
3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylphenoxy)-2,2-dimethyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 79628807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).