2-bromo-4-heptoxybenzenecarboximidamide

C14H21BrN2O — CID 107279546

IUPAC2-bromo-4-heptoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCCC)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-2-3-4-5-6-9-18-11-7-8-12(14(16)17)13(15)10-11/h7-8,10H,2-6,9H2,1H3,(H3,16,17)
InChIKeyTVOLOLJEKIKBSP-UHFFFAOYSA-N
MW313.24 g/mol
LogP4.08
Rot. Bonds8

About 2-bromo-4-heptoxybenzenecarboximidamide

2-bromo-4-heptoxybenzenecarboximidamide (PubChem CID 107279546) has the molecular formula C14H21BrN2O and a molecular weight of 313.24 g/mol. Its IUPAC name is 2-bromo-4-heptoxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-heptoxybenzenecarboximidamide
PubChem CID107279546
Molecular FormulaC14H21BrN2O
Molecular Weight313.24 g/mol
Exact Mass312.08
IUPAC Name2-bromo-4-heptoxybenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCCCCC)cc1Br
InChIInChI=1S/C14H21BrN2O/c1-2-3-4-5-6-9-18-11-7-8-12(14(16)17)13(15)10-11/h7-8,10H,2-6,9H2,1H3,(H3,16,17)
InChIKeyTVOLOLJEKIKBSP-UHFFFAOYSA-N
XLogP4.08
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

2-bromo-4-octoxybenzenecarboximidamide
CID 107279553
2-chloro-4-hexoxybenzenecarboximidamide
CID 62948385
2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide
CID 107278949
4-octoxybenzenecarboximidamide
CID 3302492
2-butoxy-4-methoxybenzenecarboximidamide
CID 81302951
2-bromo-4-(2-pyrrolidin-1-ylethoxy)benzenecarboximidamide
CID 107279595
5-bromo-2-butoxybenzenecarboximidamide
CID 114893278
4-butoxybenzenecarboximidamide
CID 3015454
5-methyl-2-octoxybenzenecarboximidamide
CID 107930759
2-bromo-4-propylsulfanylbenzenecarboximidamide
CID 107279933
2-bromo-6-octoxybenzenecarboximidamide
CID 114884017
3-butoxy-5-methoxybenzenecarboximidamide
CID 103567679

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-heptoxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-heptoxybenzenecarboximidamide (CID 107279546) is 2-bromo-4-heptoxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-heptoxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-heptoxybenzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCCCCC)cc1Br.
What is the InChIKey of 2-bromo-4-heptoxybenzenecarboximidamide?
The InChIKey is TVOLOLJEKIKBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O/c1-2-3-4-5-6-9-18-11-7-8-12(14(16)17)13(15)10-11/h7-8,10H,2-6,9H2,1H3,(H3,16,17).
What are the key properties of 2-bromo-4-heptoxybenzenecarboximidamide?
2-bromo-4-heptoxybenzenecarboximidamide has a molecular weight of 313.24 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-heptoxybenzenecarboximidamide is sourced from PubChem (CID 107279546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).