N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine

C17H28N2O — CID 61206805

IUPACN-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
SMILESCOc1ccc(CNCC2CCN(C(C)C)C2)cc1C
InChIInChI=1S/C17H28N2O/c1-13(2)19-8-7-16(12-19)11-18-10-15-5-6-17(20-4)14(3)9-15/h5-6,9,13,16,18H,7-8,10-12H2,1-4H3
InChIKeyXSNNIWRGEZQHTM-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.82
Rot. Bonds6

About N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine

N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine (PubChem CID 61206805) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
PubChem CID61206805
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
SMILESCOc1ccc(CNCC2CCN(C(C)C)C2)cc1C
InChIInChI=1S/C17H28N2O/c1-13(2)19-8-7-16(12-19)11-18-10-15-5-6-17(20-4)14(3)9-15/h5-6,9,13,16,18H,7-8,10-12H2,1-4H3
InChIKeyXSNNIWRGEZQHTM-UHFFFAOYSA-N
XLogP2.82
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine (CID 61206805) is N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine is COc1ccc(CNCC2CCN(C(C)C)C2)cc1C.
What is the InChIKey of N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
The InChIKey is XSNNIWRGEZQHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-13(2)19-8-7-16(12-19)11-18-10-15-5-6-17(20-4)14(3)9-15/h5-6,9,13,16,18H,7-8,10-12H2,1-4H3.
What are the key properties of N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine?
N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine has a molecular weight of 276.42 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-3-methylphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 61206805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).