N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine

C14H31N3 — CID 55172392

IUPACN-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine
SMILESCN(CCCNC(C)(C)C)CC1CCN(C)C1
InChIInChI=1S/C14H31N3/c1-14(2,3)15-8-6-9-16(4)11-13-7-10-17(5)12-13/h13,15H,6-12H2,1-5H3
InChIKeyIBSIXWRWOJGJRM-UHFFFAOYSA-N
MW241.42 g/mol
LogP1.65
Rot. Bonds6

About N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine

N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine (PubChem CID 55172392) has the molecular formula C14H31N3 and a molecular weight of 241.42 g/mol. Its IUPAC name is N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine
PubChem CID55172392
Molecular FormulaC14H31N3
Molecular Weight241.42 g/mol
Exact Mass241.25
IUPAC NameN-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine
SMILESCN(CCCNC(C)(C)C)CC1CCN(C)C1
InChIInChI=1S/C14H31N3/c1-14(2,3)15-8-6-9-16(4)11-13-7-10-17(5)12-13/h13,15H,6-12H2,1-5H3
InChIKeyIBSIXWRWOJGJRM-UHFFFAOYSA-N
XLogP1.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine?
The IUPAC name of N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine (CID 55172392) is N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine.
What is the SMILES notation for N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine?
The canonical SMILES for N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine is CN(CCCNC(C)(C)C)CC1CCN(C)C1.
What is the InChIKey of N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine?
The InChIKey is IBSIXWRWOJGJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3/c1-14(2,3)15-8-6-9-16(4)11-13-7-10-17(5)12-13/h13,15H,6-12H2,1-5H3.
What are the key properties of N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine?
N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine has a molecular weight of 241.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine is sourced from PubChem (CID 55172392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).