2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine

C17H27NO2 — CID 7394073

IUPAC2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine
SMILESCC(C)(C)c1cccc(OCCNC[C@@H]2CCCO2)c1
InChIInChI=1S/C17H27NO2/c1-17(2,3)14-6-4-7-15(12-14)20-11-9-18-13-16-8-5-10-19-16/h4,6-7,12,16,18H,5,8-11,13H2,1-3H3/t16-/m0/s1
InChIKeySIWHVKSXNQVHSU-INIZCTEOSA-N
MW277.41 g/mol
LogP3.13
Rot. Bonds6

About 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine

2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine (PubChem CID 7394073) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine
PubChem CID7394073
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine
SMILESCC(C)(C)c1cccc(OCCNC[C@@H]2CCCO2)c1
InChIInChI=1S/C17H27NO2/c1-17(2,3)14-6-4-7-15(12-14)20-11-9-18-13-16-8-5-10-19-16/h4,6-7,12,16,18H,5,8-11,13H2,1-3H3/t16-/m0/s1
InChIKeySIWHVKSXNQVHSU-INIZCTEOSA-N
XLogP3.13
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-tert-butylphenoxy)methyl]oxolane
CID 59734486
2-(3-bromophenoxy)-N-(oxan-2-ylmethyl)ethanamine
CID 55014516
2-(3,4-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 62598927
2-(2,6-difluorophenoxy)-N-(oxolan-2-ylmethyl)ethanamine
CID 81269052
N-[2-(3-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide
CID 119689704
2-(3-methoxyphenyl)-2-(oxolan-2-ylmethylamino)propan-1-ol
CID 61050166
N-[2-(3-methylphenoxy)ethyl]-2-(oxolan-2-ylmethylamino)acetamide;hydrochloride
CID 119689703
2-(2-butoxyphenoxy)-N-(oxolan-2-ylmethyl)ethanamine;hydrochloride
CID 2995705
2-methyl-N-[[3-[3-(oxolan-2-yl)propoxy]phenyl]methyl]propan-2-amine
CID 65158699
2-methoxy-N-[[3-[3-(oxolan-2-yl)propoxy]phenyl]methyl]ethanamine
CID 65158746
N-[[(2R)-oxolan-2-yl]methyl]-2-(2-propan-2-yloxyphenoxy)ethanamine
CID 2430853
N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799632

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine?
The IUPAC name of 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine (CID 7394073) is 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine is CC(C)(C)c1cccc(OCCNC[C@@H]2CCCO2)c1.
What is the InChIKey of 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine?
The InChIKey is SIWHVKSXNQVHSU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27NO2/c1-17(2,3)14-6-4-7-15(12-14)20-11-9-18-13-16-8-5-10-19-16/h4,6-7,12,16,18H,5,8-11,13H2,1-3H3/t16-/m0/s1.
What are the key properties of 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine?
2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine has a molecular weight of 277.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 7394073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).