3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide

C13H18ClN3O — CID 64598339

IUPAC3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(COC)C2)c(Cl)c1
InChIInChI=1S/C13H18ClN3O/c1-18-8-9-4-5-17(7-9)12-3-2-10(13(15)16)6-11(12)14/h2-3,6,9H,4-5,7-8H2,1H3,(H3,15,16)
InChIKeyMQJRGHAWQMYPRX-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.10
Rot. Bonds4

About 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide

3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 64598339) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
PubChem CID64598339
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2CCC(COC)C2)c(Cl)c1
InChIInChI=1S/C13H18ClN3O/c1-18-8-9-4-5-17(7-9)12-3-2-10(13(15)16)6-11(12)14/h2-3,6,9H,4-5,7-8H2,1H3,(H3,15,16)
InChIKeyMQJRGHAWQMYPRX-UHFFFAOYSA-N
XLogP2.10
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.10
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

3-bromo-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 82799530
3-chloro-N'-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 77048364
3-chloro-4-(4-ethylpiperidin-1-yl)benzenecarboximidamide
CID 63088065
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzenecarboximidamide
CID 114678801
3-chloro-4-(4-methylpiperidin-1-yl)benzenecarboximidamide
CID 63088218
3-chloro-4-(4-hydroxypiperidin-1-yl)benzenecarboximidamide
CID 63087893
3-chloro-4-(3,4-dihydroxypyrrolidin-1-yl)benzenecarboximidamide
CID 106669767
3-chloro-4-[4-(2-hydroxyethoxy)piperidin-1-yl]benzenecarboximidamide
CID 82696027
3-chloro-4-(3-ethyl-4-methylpiperazin-1-yl)benzenecarboximidamide
CID 63609196
4-(azocan-1-yl)-3-chlorobenzenecarboximidamide
CID 63088884
3-fluoro-4-[3-(hydroxymethyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 112625734

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide (CID 64598339) is 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2CCC(COC)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is MQJRGHAWQMYPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-18-8-9-4-5-17(7-9)12-3-2-10(13(15)16)6-11(12)14/h2-3,6,9H,4-5,7-8H2,1H3,(H3,15,16).
What are the key properties of 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide?
3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 267.76 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 64598339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).