N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine

C14H31N3 — CID 63274674

IUPACN'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine
SMILESCCCNCCCCN(C)CC1CCN(C)C1
InChIInChI=1S/C14H31N3/c1-4-8-15-9-5-6-10-16(2)12-14-7-11-17(3)13-14/h14-15H,4-13H2,1-3H3
InChIKeyZDXUXTDVBSISRZ-UHFFFAOYSA-N
MW241.42 g/mol
LogP1.65
Rot. Bonds9

About N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine

N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine (PubChem CID 63274674) has the molecular formula C14H31N3 and a molecular weight of 241.42 g/mol. Its IUPAC name is N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine
PubChem CID63274674
Molecular FormulaC14H31N3
Molecular Weight241.42 g/mol
Exact Mass241.25
IUPAC NameN'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine
SMILESCCCNCCCCN(C)CC1CCN(C)C1
InChIInChI=1S/C14H31N3/c1-4-8-15-9-5-6-10-16(2)12-14-7-11-17(3)13-14/h14-15H,4-13H2,1-3H3
InChIKeyZDXUXTDVBSISRZ-UHFFFAOYSA-N
XLogP1.65
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
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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Related Compounds

N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylpropane-1,3-diamine
CID 63275954
N-(2-methoxyethyl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine
CID 63276040
N'-(cyclopentylmethyl)-N'-methyl-N-propylbutane-1,4-diamine
CID 63657735
N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]pentane-1,5-diamine
CID 63274496
N-tert-butyl-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]propane-1,3-diamine
CID 55172392
3-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propan-1-amine
CID 63274032
1-N-methyl-1-N-[(1-methylpyrrolidin-3-yl)methyl]hexane-1,4-diamine
CID 106799840
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylbutane-1,4-diamine
CID 63705816
N-(3-methoxypropyl)-N'-methyl-N'-[(1-methylpiperidin-4-yl)methyl]ethane-1,2-diamine
CID 63234739
N'-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methyl-N-propylhexane-1,6-diamine
CID 79313161
N'-(cyclopropylmethyl)-N'-methyl-N-propylethane-1,2-diamine
CID 61387224
N-[2-(1-methylpiperidin-4-yl)ethyl]propan-1-amine
CID 114515255

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine?
The IUPAC name of N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine (CID 63274674) is N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine.
What is the SMILES notation for N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine?
The canonical SMILES for N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine is CCCNCCCCN(C)CC1CCN(C)C1.
What is the InChIKey of N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine?
The InChIKey is ZDXUXTDVBSISRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3/c1-4-8-15-9-5-6-10-16(2)12-14-7-11-17(3)13-14/h14-15H,4-13H2,1-3H3.
What are the key properties of N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine?
N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine has a molecular weight of 241.42 g/mol, XLogP of 1.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]-N-propylbutane-1,4-diamine is sourced from PubChem (CID 63274674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).