O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine

C14H20BrNO2 — CID 117499820

IUPACO-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine
SMILESCOc1c(CCON)cc2c(c1Br)CCCCC2
InChIInChI=1S/C14H20BrNO2/c1-17-14-11(7-8-18-16)9-10-5-3-2-4-6-12(10)13(14)15/h9H,2-8,16H2,1H3
InChIKeyRUFKVSRPCVAEAV-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.16
Rot. Bonds4

About O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine

O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine (PubChem CID 117499820) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine.

Molecular Properties

Compound NameO-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine
PubChem CID117499820
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameO-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine
SMILESCOc1c(CCON)cc2c(c1Br)CCCCC2
InChIInChI=1S/C14H20BrNO2/c1-17-14-11(7-8-18-16)9-10-5-3-2-4-6-12(10)13(14)15/h9H,2-8,16H2,1H3
InChIKeyRUFKVSRPCVAEAV-UHFFFAOYSA-N
XLogP3.16
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine with MolForge

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Related Compounds

3-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propanal
CID 117496048
2-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)-N-methylethanamine
CID 117457103
1-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)propan-2-one
CID 117454974
4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 84712946
O-[(4-chloro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)methyl]hydroxylamine
CID 117392802
2-[(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidine
CID 117495196
O-[2-(3-methoxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]hydroxylamine
CID 117343417
O-[2-(3-bromo-2-methoxy-5-methylphenyl)ethyl]hydroxylamine
CID 117403967
1-(4-bromo-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
CID 84715361
7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 117383062
O-[2-(5-bromo-3-chloro-2-methoxyphenyl)ethyl]hydroxylamine
CID 117450509
[1-(7-bromo-6-methoxy-2,3-dihydro-1H-inden-5-yl)cyclobutyl]methanamine
CID 117495126

Frequently Asked Questions

What is the IUPAC name of O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine?
The IUPAC name of O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine (CID 117499820) is O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine.
What is the SMILES notation for O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine?
The canonical SMILES for O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine is COc1c(CCON)cc2c(c1Br)CCCCC2.
What is the InChIKey of O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine?
The InChIKey is RUFKVSRPCVAEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-17-14-11(7-8-18-16)9-10-5-3-2-4-6-12(10)13(14)15/h9H,2-8,16H2,1H3.
What are the key properties of O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine?
O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine has a molecular weight of 314.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)ethyl]hydroxylamine is sourced from PubChem (CID 117499820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).