3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide

C14H20BrN3 — CID 82799214

IUPAC3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CCCC2)c(Br)c1
InChIInChI=1S/C14H20BrN3/c1-18(9-10-4-2-3-5-10)13-7-6-11(14(16)17)8-12(13)15/h6-8,10H,2-5,9H2,1H3,(H3,16,17)
InChIKeyKJZNVUKDTULQDM-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.36
Rot. Bonds4

About 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide

3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide (PubChem CID 82799214) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
PubChem CID82799214
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC2CCCC2)c(Br)c1
InChIInChI=1S/C14H20BrN3/c1-18(9-10-4-2-3-5-10)13-7-6-11(14(16)17)8-12(13)15/h6-8,10H,2-5,9H2,1H3,(H3,16,17)
InChIKeyKJZNVUKDTULQDM-UHFFFAOYSA-N
XLogP3.36
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.36
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

4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 60983822
3-chloro-4-[cyclopropylmethyl(methyl)amino]benzenecarboximidamide
CID 63088227
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
2-[cyclohexylmethyl(methyl)amino]-5-fluorobenzenecarboximidamide
CID 63669000
3-bromo-4-[methyl-(1-methylpiperidin-3-yl)amino]benzenecarboximidamide
CID 82799753
3-bromo-4-[cyclopropylmethyl(methyl)amino]benzoic acid
CID 82800575
2-bromo-4-[cyclobutylmethyl(methyl)amino]benzenecarboximidamide
CID 107279277
3-bromo-4-[cyclobutyl(2-hydroxyethyl)amino]benzenecarboximidamide
CID 102863047
3-methyl-4-[methyl(oxolan-2-ylmethyl)amino]benzenecarboximidamide
CID 61432084
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 82799848
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799105
3-bromo-4-[butyl(cyclopropyl)amino]benzenecarboximidamide
CID 82800265

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide (CID 82799214) is 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC2CCCC2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide?
The InChIKey is KJZNVUKDTULQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-18(9-10-4-2-3-5-10)13-7-6-11(14(16)17)8-12(13)15/h6-8,10H,2-5,9H2,1H3,(H3,16,17).
What are the key properties of 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide?
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide has a molecular weight of 310.24 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 82799214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).