3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide

C12H16ClN3O — CID 102667905

IUPAC3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O/c13-11-5-8(12(14)15)1-2-9(11)6-16-4-3-10(17)7-16/h1-2,5,10,17H,3-4,6-7H2,(H3,14,15)
InChIKeyLVXZCKVPNVTWAK-UHFFFAOYSA-N
MW253.73 g/mol
LogP1.19
Rot. Bonds3

About 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide

3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide (PubChem CID 102667905) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
PubChem CID102667905
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(O)C2)c(Cl)c1
InChIInChI=1S/C12H16ClN3O/c13-11-5-8(12(14)15)1-2-9(11)6-16-4-3-10(17)7-16/h1-2,5,10,17H,3-4,6-7H2,(H3,14,15)
InChIKeyLVXZCKVPNVTWAK-UHFFFAOYSA-N
XLogP1.19
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.19
H-Bond Donors ≤ 53
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-fluoro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 55130589
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667918
3-chloro-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102668001
3-chloro-4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667805
3-chloro-4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]benzenecarboximidamide
CID 102667822
3-chloro-4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667964
3-chloro-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667756
3-chloro-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 102667955
3-chloro-4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]benzenecarboximidamide
CID 102667935
3-chloro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102668019
3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 102667769
4-[(3,4-dimethylpiperidin-1-yl)methyl]-3-methylbenzenecarboximidamide
CID 114483636

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide (CID 102667905) is 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCC(O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is LVXZCKVPNVTWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-11-5-8(12(14)15)1-2-9(11)6-16-4-3-10(17)7-16/h1-2,5,10,17H,3-4,6-7H2,(H3,14,15).
What are the key properties of 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide?
3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 253.73 g/mol, XLogP of 1.19, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).