N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid

C21H27NO5 — CID 2934321

IUPACN-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid
SMILESCC(C)(C)c1ccc(OCCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO.C2H2O4/c1-19(2,3)17-9-11-18(12-10-17)21-14-13-20-15-16-7-5-4-6-8-16;3-1(4)2(5)6/h4-12,20H,13-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXMOUVUQWYQDCHN-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.31
Rot. Bonds6

About N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid

N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid (PubChem CID 2934321) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid.

Molecular Properties

Compound NameN-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid
PubChem CID2934321
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC NameN-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid
SMILESCC(C)(C)c1ccc(OCCNCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C19H25NO.C2H2O4/c1-19(2,3)17-9-11-18(12-10-17)21-14-13-20-15-16-7-5-4-6-8-16;3-1(4)2(5)6/h4-12,20H,13-15H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyXMOUVUQWYQDCHN-UHFFFAOYSA-N
XLogP3.31
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39454639
N-[(4-tert-butylphenyl)methyl]-2-(4-fluorophenoxy)ethanamine
CID 39425420
methyl 4-[2-[2-(benzylamino)ethoxy]ethoxy]benzoate;oxalic acid
CID 2935639
N-benzyl-2-[3-(trifluoromethyl)phenoxy]ethanamine;oxalic acid
CID 16614040
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
CID 54804575
2-[4-[[2-(4-methoxyphenoxy)ethylamino]methyl]phenoxy]-2-methylpropanoic acid
CID 70806396
1-(benzylamino)-3-(4-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 10405576
N-[(4-tert-butylphenyl)methyl]-2-(3-fluorophenoxy)ethanamine
CID 39425418
N-[3-(4-tert-butylphenoxy)propyl]cyclopentanamine;oxalic acid
CID 2948780
N-[2-(4-chlorophenoxy)ethyl]-2-phenylethanamine;oxalic acid
CID 2936042
2-(benzylamino)ethyl propanoate
CID 10988499

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid?
The IUPAC name of N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid (CID 2934321) is N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid.
What is the SMILES notation for N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid?
The canonical SMILES for N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid is CC(C)(C)c1ccc(OCCNCc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid?
The InChIKey is XMOUVUQWYQDCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO.C2H2O4/c1-19(2,3)17-9-11-18(12-10-17)21-14-13-20-15-16-7-5-4-6-8-16;3-1(4)2(5)6/h4-12,20H,13-15H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid?
N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid has a molecular weight of 373.45 g/mol, XLogP of 3.31, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-tert-butylphenoxy)ethanamine;oxalic acid is sourced from PubChem (CID 2934321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).