(NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine

C22H26BrNO — CID 87851171

IUPAC(NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine
SMILESCc1ccc(/C(=N\O)c2cc3c(cc2Br)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C22H26BrNO/c1-14-6-8-15(9-7-14)20(24-25)16-12-17-18(13-19(16)23)22(4,5)11-10-21(17,2)3/h6-9,12-13,25H,10-11H2,1-5H3/b24-20+
InChIKeyATKWNSMUMUBKIE-HIXSDJFHSA-N
MW400.36 g/mol
LogP6.33
Rot. Bonds2

About (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine

(NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine (PubChem CID 87851171) has the molecular formula C22H26BrNO and a molecular weight of 400.36 g/mol. Its IUPAC name is (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine
PubChem CID87851171
Molecular FormulaC22H26BrNO
Molecular Weight400.36 g/mol
Exact Mass399.12
IUPAC Name(NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine
SMILESCc1ccc(/C(=N\O)c2cc3c(cc2Br)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C22H26BrNO/c1-14-6-8-15(9-7-14)20(24-25)16-12-17-18(13-19(16)23)22(4,5)11-10-21(17,2)3/h6-9,12-13,25H,10-11H2,1-5H3/b24-20+
InChIKeyATKWNSMUMUBKIE-HIXSDJFHSA-N
XLogP6.33
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine (CID 87851171) is (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine is Cc1ccc(/C(=N\O)c2cc3c(cc2Br)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine?
The InChIKey is ATKWNSMUMUBKIE-HIXSDJFHSA-N. The full InChI is InChI=1S/C22H26BrNO/c1-14-6-8-15(9-7-14)20(24-25)16-12-17-18(13-19(16)23)22(4,5)11-10-21(17,2)3/h6-9,12-13,25H,10-11H2,1-5H3/b24-20+.
What are the key properties of (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine?
(NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine has a molecular weight of 400.36 g/mol, XLogP of 6.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(3-bromo-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-(4-methylphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 87851171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).