[(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine

C19H23Cl2N2+ — CID 87650101

IUPAC[(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine
SMILESNC[C@@H]1CC[N+](Cc2ccccc2)(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H23Cl2N2/c20-18-7-6-17(19(21)10-18)14-23(9-8-16(11-22)13-23)12-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-14,22H2/q+1/t16-,23?/m0/s1
InChIKeyHRKDBIOICVPCMQ-GZWBLTSWSA-N
MW350.31 g/mol
LogP4.49
Rot. Bonds5

About [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine

[(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine (PubChem CID 87650101) has the molecular formula C19H23Cl2N2+ and a molecular weight of 350.31 g/mol. Its IUPAC name is [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine.

Molecular Properties

Compound Name[(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine
PubChem CID87650101
Molecular FormulaC19H23Cl2N2+
Molecular Weight350.31 g/mol
Exact Mass349.12
IUPAC Name[(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine
SMILESNC[C@@H]1CC[N+](Cc2ccccc2)(Cc2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C19H23Cl2N2/c20-18-7-6-17(19(21)10-18)14-23(9-8-16(11-22)13-23)12-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-14,22H2/q+1/t16-,23?/m0/s1
InChIKeyHRKDBIOICVPCMQ-GZWBLTSWSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine?
The IUPAC name of [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine (CID 87650101) is [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine.
What is the SMILES notation for [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine?
The canonical SMILES for [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine is NC[C@@H]1CC[N+](Cc2ccccc2)(Cc2ccc(Cl)cc2Cl)C1.
What is the InChIKey of [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine?
The InChIKey is HRKDBIOICVPCMQ-GZWBLTSWSA-N. The full InChI is InChI=1S/C19H23Cl2N2/c20-18-7-6-17(19(21)10-18)14-23(9-8-16(11-22)13-23)12-15-4-2-1-3-5-15/h1-7,10,16H,8-9,11-14,22H2/q+1/t16-,23?/m0/s1.
What are the key properties of [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine?
[(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine has a molecular weight of 350.31 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzyl-1-[(2,4-dichlorophenyl)methyl]pyrrolidin-1-ium-3-yl]methanamine is sourced from PubChem (CID 87650101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).