1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide

C17H28N2O2 — CID 177398057

IUPAC1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide
SMILESCCCCCCOc1ccc(N)cc1/C=[N+](\[O-])C(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-5-6-7-8-11-21-16-10-9-15(18)12-14(16)13-19(20)17(2,3)4/h9-10,12-13H,5-8,11,18H2,1-4H3/b19-13-
InChIKeyBHBVXIBZLNXFID-UYRXBGFRSA-N
MW292.42 g/mol
LogP3.96
Rot. Bonds7

About 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide

1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide (PubChem CID 177398057) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide.

Molecular Properties

Compound Name1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide
PubChem CID177398057
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide
SMILESCCCCCCOc1ccc(N)cc1/C=[N+](\[O-])C(C)(C)C
InChIInChI=1S/C17H28N2O2/c1-5-6-7-8-11-21-16-10-9-15(18)12-14(16)13-19(20)17(2,3)4/h9-10,12-13H,5-8,11,18H2,1-4H3/b19-13-
InChIKeyBHBVXIBZLNXFID-UYRXBGFRSA-N
XLogP3.96
TPSA61.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-iodo-4-octoxyaniline
CID 66093383
4-dodecoxy-3-fluoroaniline
CID 63404209
3-hexoxy-4-iodoaniline
CID 139793985
3-chloro-4-nonoxyaniline
CID 43129005
3-hexadecoxy-4-methylaniline
CID 57081496
3-chloro-4-pentoxyaniline;hydrochloride
CID 134110655
4-bromo-3-heptoxyaniline
CID 103008551
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
4,5-dioctoxybenzene-1,2-diamine;dihydrochloride
CID 71614381
2-decoxy-5-nitrobenzaldehyde
CID 25058968
3-(hexoxymethyl)-4-methoxyaniline
CID 43134692
methyl 5-amino-2-heptoxybenzoate
CID 61306699

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide?
The IUPAC name of 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide (CID 177398057) is 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide.
What is the SMILES notation for 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide?
The canonical SMILES for 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide is CCCCCCOc1ccc(N)cc1/C=[N+](\[O-])C(C)(C)C.
What is the InChIKey of 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide?
The InChIKey is BHBVXIBZLNXFID-UYRXBGFRSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-5-6-7-8-11-21-16-10-9-15(18)12-14(16)13-19(20)17(2,3)4/h9-10,12-13H,5-8,11,18H2,1-4H3/b19-13-.
What are the key properties of 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide?
1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide has a molecular weight of 292.42 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-hexoxyphenyl)-N-tert-butylmethanimine oxide is sourced from PubChem (CID 177398057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).