2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide

C12H16ClN3O — CID 103534098

IUPAC2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(OC)C2)cc1Cl
InChIInChI=1S/C12H16ClN3O/c1-17-9-4-5-16(7-9)8-2-3-10(12(14)15)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3,(H3,14,15)
InChIKeySFEWJLWRCJDLHP-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.85
Rot. Bonds3

About 2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide

2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide (PubChem CID 103534098) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
PubChem CID103534098
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(OC)C2)cc1Cl
InChIInChI=1S/C12H16ClN3O/c1-17-9-4-5-16(7-9)8-2-3-10(12(14)15)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3,(H3,14,15)
InChIKeySFEWJLWRCJDLHP-UHFFFAOYSA-N
XLogP1.85
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.85
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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Related Compounds

2-chloro-4-(3-methoxypiperidin-1-yl)benzenecarboximidamide
CID 102958478
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085
5-(3-methoxypiperidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 102958460
2-chloro-4-(4-cyclopropylpiperazin-1-yl)benzenecarboximidamide
CID 62947696
2-chloro-4-(3-morpholin-4-ylpyrrolidin-1-yl)benzenecarboximidamide
CID 63170463
2-chloro-4-(2,6-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 55153583
1-(3-chloro-4-fluorophenyl)-3-methoxypyrrolidine
CID 90124019
2-chloro-4-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]benzenecarboximidamide
CID 81465237
2-(3-methoxypiperidin-1-yl)-5-methylbenzenecarboximidamide
CID 114017311
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 55154725
2-(3-methoxypyrrolidin-1-yl)-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 103534087
2-chloro-4-(2,5-dimethylmorpholin-4-yl)benzenecarboximidamide
CID 62948700

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide?
The IUPAC name of 2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide (CID 103534098) is 2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide?
The canonical SMILES for 2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(OC)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide?
The InChIKey is SFEWJLWRCJDLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-17-9-4-5-16(7-9)8-2-3-10(12(14)15)11(13)6-8/h2-3,6,9H,4-5,7H2,1H3,(H3,14,15).
What are the key properties of 2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide?
2-chloro-4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide has a molecular weight of 253.73 g/mol, XLogP of 1.85, 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-methoxypyrrolidin-1-yl)benzenecarboximidamide is sourced from PubChem (CID 103534098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).