2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide

C14H21ClN4 — CID 81465237

IUPAC2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(C)C(N(C)C)C2)cc1Cl
InChIInChI=1S/C14H21ClN4/c1-9-7-19(8-13(9)18(2)3)10-4-5-11(14(16)17)12(15)6-10/h4-6,9,13H,7-8H2,1-3H3,(H3,16,17)
InChIKeyPPUKYEBRBKSLQP-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.01
Rot. Bonds3

About 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide

2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 81465237) has the molecular formula C14H21ClN4 and a molecular weight of 280.80 g/mol. Its IUPAC name is 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide
PubChem CID81465237
Molecular FormulaC14H21ClN4
Molecular Weight280.80 g/mol
Exact Mass280.15
IUPAC Name2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CC(C)C(N(C)C)C2)cc1Cl
InChIInChI=1S/C14H21ClN4/c1-9-7-19(8-13(9)18(2)3)10-4-5-11(14(16)17)12(15)6-10/h4-6,9,13H,7-8H2,1-3H3,(H3,16,17)
InChIKeyPPUKYEBRBKSLQP-UHFFFAOYSA-N
XLogP2.01
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.01
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide (CID 81465237) is 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CC(C)C(N(C)C)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is PPUKYEBRBKSLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4/c1-9-7-19(8-13(9)18(2)3)10-4-5-11(14(16)17)12(15)6-10/h4-6,9,13H,7-8H2,1-3H3,(H3,16,17).
What are the key properties of 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide?
2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 280.80 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 81465237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).