3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide

C14H20BrN3 — CID 82800265

IUPAC3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCCC)C2CC2)c(Br)c1
InChIInChI=1S/C14H20BrN3/c1-2-3-8-18(11-5-6-11)13-7-4-10(14(16)17)9-12(13)15/h4,7,9,11H,2-3,5-6,8H2,1H3,(H3,16,17)
InChIKeyPLQWXVYVFCUTMS-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.50
Rot. Bonds6

About 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide

3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide (PubChem CID 82800265) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
PubChem CID82800265
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(CCCC)C2CC2)c(Br)c1
InChIInChI=1S/C14H20BrN3/c1-2-3-8-18(11-5-6-11)13-7-4-10(14(16)17)9-12(13)15/h4,7,9,11H,2-3,5-6,8H2,1H3,(H3,16,17)
InChIKeyPLQWXVYVFCUTMS-UHFFFAOYSA-N
XLogP3.50
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide
CID 102863047
3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 82799106
4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzenecarboximidamide
CID 54995198
2-[butyl(cyclopropyl)amino]-6-chlorobenzenecarboximidamide
CID 62496653
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
CID 82799955
4-[butyl(ethyl)amino]-3-methylbenzenecarboximidamide
CID 54933264
3-bromo-4-[cyclopropyl(3-methylbutyl)amino]benzenecarbothioamide
CID 82804547
3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]benzenecarbothioamide
CID 82804244
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
3-chloro-4-[cyclopropyl(cyclopropylmethyl)amino]benzenecarboximidamide
CID 64521360
3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 82799753

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide (CID 82800265) is 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(CCCC)C2CC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide?
The InChIKey is PLQWXVYVFCUTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-2-3-8-18(11-5-6-11)13-7-4-10(14(16)17)9-12(13)15/h4,7,9,11H,2-3,5-6,8H2,1H3,(H3,16,17).
What are the key properties of 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide?
3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide has a molecular weight of 310.24 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide is sourced from PubChem (CID 82800265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).