2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide

C14H21BrN2O2 — CID 107278949

IUPAC2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide
SMILESCCCCCCCOc1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-2-3-4-5-6-9-19-11-7-8-12(13(15)10-11)14(16)17-18/h7-8,10,18H,2-6,9H2,1H3,(H2,16,17)
InChIKeyNLBOTOAWQXZAQY-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.89
Rot. Bonds8

About 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide

2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide (PubChem CID 107278949) has the molecular formula C14H21BrN2O2 and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide
PubChem CID107278949
Molecular FormulaC14H21BrN2O2
Molecular Weight329.24 g/mol
Exact Mass328.08
IUPAC Name2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide
SMILESCCCCCCCOc1ccc(/C(N)=N/O)c(Br)c1
InChIInChI=1S/C14H21BrN2O2/c1-2-3-4-5-6-9-19-11-7-8-12(13(15)10-11)14(16)17-18/h7-8,10,18H,2-6,9H2,1H3,(H2,16,17)
InChIKeyNLBOTOAWQXZAQY-UHFFFAOYSA-N
XLogP3.89
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N'-hydroxy-4-(2-hydroxyethoxy)benzenecarboximidamide
CID 107278941
2-bromo-4-heptoxybenzenecarboximidamide
CID 107279546
2-bromo-4-octoxybenzenecarboximidamide
CID 107279553
N'-hydroxy-4-methyl-2-octoxybenzenecarboximidamide
CID 76999670
4-butoxy-N'-hydroxy-2-(trifluoromethyl)benzenecarboximidamide
CID 43267718
3-decoxy-N'-hydroxybenzenecarboximidamide
CID 76997791
2-bromo-4-(cyclopropylmethoxy)-N'-hydroxybenzenecarboximidamide
CID 107278940
2-bromo-4-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 107279022
2-bromo-N'-hydroxy-4-(1-methoxypropan-2-yloxy)benzenecarboximidamide
CID 107279012
2-bromo-N'-hydroxy-4-[(3-methoxyphenyl)methoxy]benzenecarboximidamide
CID 107278882
4-butoxy-N'-hydroxybenzenecarboximidamide
CID 2255598
4-hexoxy-2-methylbenzenecarbothioamide
CID 81277711

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide (CID 107278949) is 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide is CCCCCCCOc1ccc(/C(N)=N/O)c(Br)c1.
What is the InChIKey of 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide?
The InChIKey is NLBOTOAWQXZAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2/c1-2-3-4-5-6-9-19-11-7-8-12(13(15)10-11)14(16)17-18/h7-8,10,18H,2-6,9H2,1H3,(H2,16,17).
What are the key properties of 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide?
2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide has a molecular weight of 329.24 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107278949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).