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

C15H23ClN4O — CID 102667960

IUPAC3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CC(O)CC2CN(C)C)c(Cl)c1
InChIInChI=1S/C15H23ClN4O/c1-19(2)8-12-6-13(21)9-20(12)7-11-4-3-10(15(17)18)5-14(11)16/h3-5,12-13,21H,6-9H2,1-2H3,(H3,17,18)
InChIKeyAAZCNKCHFFPBCZ-UHFFFAOYSA-N
MW310.83 g/mol
LogP1.12
Rot. Bonds5

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

3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 102667960) has the molecular formula C15H23ClN4O and a molecular weight of 310.83 g/mol. Its IUPAC name is 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID102667960
Molecular FormulaC15H23ClN4O
Molecular Weight310.83 g/mol
Exact Mass310.16
IUPAC Name3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CC(O)CC2CN(C)C)c(Cl)c1
InChIInChI=1S/C15H23ClN4O/c1-19(2)8-12-6-13(21)9-20(12)7-11-4-3-10(15(17)18)5-14(11)16/h3-5,12-13,21H,6-9H2,1-2H3,(H3,17,18)
InChIKeyAAZCNKCHFFPBCZ-UHFFFAOYSA-N
XLogP1.12
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 102667960) is 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CC(O)CC2CN(C)C)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is AAZCNKCHFFPBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN4O/c1-19(2)8-12-6-13(21)9-20(12)7-11-4-3-10(15(17)18)5-14(11)16/h3-5,12-13,21H,6-9H2,1-2H3,(H3,17,18).
What are the key properties of 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 310.83 g/mol, XLogP of 1.12, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 102667960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).