(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide

C13H20N4 — CID 66828753

IUPAC(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(N)=NN
InChIInChI=1S/C13H20N4/c1-10-7-17(9-12(10)13(14)16-15)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9,15H2,1H3,(H2,14,16)/t10-,12-/m1/s1
InChIKeyHLMNDSNNVZLVQS-ZYHUDNBSSA-N
MW232.33 g/mol
LogP0.99
Rot. Bonds3

About (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide

(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide (PubChem CID 66828753) has the molecular formula C13H20N4 and a molecular weight of 232.33 g/mol. Its IUPAC name is (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide.

Molecular Properties

Compound Name(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
PubChem CID66828753
Molecular FormulaC13H20N4
Molecular Weight232.33 g/mol
Exact Mass232.17
IUPAC Name(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
SMILESC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(N)=NN
InChIInChI=1S/C13H20N4/c1-10-7-17(9-12(10)13(14)16-15)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9,15H2,1H3,(H2,14,16)/t10-,12-/m1/s1
InChIKeyHLMNDSNNVZLVQS-ZYHUDNBSSA-N
XLogP0.99
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 87170150
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 86678243
ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
(3S,5S)-1-benzyl-4-chloro-3,5-dimethylpiperidine
CID 97176894
1-benzyl-N,N-diethyl-4-methylpyrrolidine-3-carboxamide
CID 18723473
(3R,5R)-1-benzyl-4-bromo-3,5-dimethylpiperidine
CID 97176892
(3S,4S)-1-[(4-carbamoylphenyl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 114086271
2-(1-benzyl-4-methylpyrrolidin-3-yl)-1-hydroxyguanidine
CID 130771249
1-benzyl-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 23062043
(1-benzyl-4-methylpyrrolidin-3-yl)methanol
CID 18713552

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide?
The IUPAC name of (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide (CID 66828753) is (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide.
What is the SMILES notation for (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide?
The canonical SMILES for (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide is C[C@@H]1CN(Cc2ccccc2)C[C@H]1C(N)=NN.
What is the InChIKey of (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide?
The InChIKey is HLMNDSNNVZLVQS-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H20N4/c1-10-7-17(9-12(10)13(14)16-15)8-11-5-3-2-4-6-11/h2-6,10,12H,7-9,15H2,1H3,(H2,14,16)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide?
(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide has a molecular weight of 232.33 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide is sourced from PubChem (CID 66828753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).