2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide

C14H20BrN3O — CID 114883197

IUPAC2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)N(CC1CC1)c1cccc(Br)c1/C(N)=N/O
InChIInChI=1S/C14H20BrN3O/c1-9(2)18(8-10-6-7-10)12-5-3-4-11(15)13(12)14(16)17-19/h3-5,9-10,19H,6-8H2,1-2H3,(H2,16,17)
InChIKeyPHCUQZZSCSFAGA-UHFFFAOYSA-N
MW326.24 g/mol
LogP3.17
Rot. Bonds5

About 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide

2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 114883197) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID114883197
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCC(C)N(CC1CC1)c1cccc(Br)c1/C(N)=N/O
InChIInChI=1S/C14H20BrN3O/c1-9(2)18(8-10-6-7-10)12-5-3-4-11(15)13(12)14(16)17-19/h3-5,9-10,19H,6-8H2,1-2H3,(H2,16,17)
InChIKeyPHCUQZZSCSFAGA-UHFFFAOYSA-N
XLogP3.17
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 54999576
2-bromo-6-[cyclobutylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883247
2-bromo-6-[2-(cyclopropylmethoxy)ethyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114883323
2-[cyclopropylmethyl(propan-2-yl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004521
2-bromo-N'-hydroxy-6-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 114883244
2-bromo-6-[cyclopropyl(2-methoxyethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114883174
2-bromo-N'-hydroxy-6-[methyl-(2-methylcyclohexyl)amino]benzenecarboximidamide
CID 114883200
2-bromo-N'-hydroxy-6-[methyl(4-methylsulfanylbutan-2-yl)amino]benzenecarboximidamide
CID 114883355
4-bromo-2-N-(cyclopropylmethyl)-2-N-propan-2-ylbenzene-1,2-diamine
CID 65342336
2-chloro-6-[piperidin-4-ylmethyl(propan-2-yl)amino]benzamide
CID 79703789
2-bromo-6-[(1,1-dioxothiolan-3-yl)-methylamino]-N'-hydroxybenzenecarboximidamide
CID 114883124
2-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxypyrimidine-4-carboximidamide
CID 136986723

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide (CID 114883197) is 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide is CC(C)N(CC1CC1)c1cccc(Br)c1/C(N)=N/O.
What is the InChIKey of 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is PHCUQZZSCSFAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-9(2)18(8-10-6-7-10)12-5-3-4-11(15)13(12)14(16)17-19/h3-5,9-10,19H,6-8H2,1-2H3,(H2,16,17).
What are the key properties of 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide?
2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 326.24 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[cyclopropylmethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114883197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).