N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine

C18H31N3 — CID 81464802

IUPACN,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine
SMILESCCCNCc1ccc(N2CC(C)C(N(C)C)C2)c(C)c1
InChIInChI=1S/C18H31N3/c1-6-9-19-11-16-7-8-17(14(2)10-16)21-12-15(3)18(13-21)20(4)5/h7-8,10,15,18-19H,6,9,11-13H2,1-5H3
InChIKeyJAFIKYKKPJVAOY-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.88
Rot. Bonds6

About N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine

N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine (PubChem CID 81464802) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound NameN,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine
PubChem CID81464802
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC NameN,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine
SMILESCCCNCc1ccc(N2CC(C)C(N(C)C)C2)c(C)c1
InChIInChI=1S/C18H31N3/c1-6-9-19-11-16-7-8-17(14(2)10-16)21-12-15(3)18(13-21)20(4)5/h7-8,10,15,18-19H,6,9,11-13H2,1-5H3
InChIKeyJAFIKYKKPJVAOY-UHFFFAOYSA-N
XLogP2.88
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine (CID 81464802) is N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine is CCCNCc1ccc(N2CC(C)C(N(C)C)C2)c(C)c1.
What is the InChIKey of N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is JAFIKYKKPJVAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-6-9-19-11-16-7-8-17(14(2)10-16)21-12-15(3)18(13-21)20(4)5/h7-8,10,15,18-19H,6,9,11-13H2,1-5H3.
What are the key properties of N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine?
N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 289.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,4-trimethyl-1-[2-methyl-4-(propylaminomethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 81464802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).