(1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine

C11H31N7 — CID 163494880

IUPAC(1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine
SMILESCCC(N)N[C@H](N)NC(NC)NCCN(C)CC
InChIInChI=1S/C11H31N7/c1-5-9(12)16-10(13)17-11(14-3)15-7-8-18(4)6-2/h9-11,14-17H,5-8,12-13H2,1-4H3/t9?,10-,11?/m0/s1
InChIKeyCPVKDDGDTMBTKA-YVNMAJEFSA-N
MW261.42 g/mol
LogP-1.85
Rot. Bonds11

About (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine

(1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine (PubChem CID 163494880) has the molecular formula C11H31N7 and a molecular weight of 261.42 g/mol. Its IUPAC name is (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine.

Molecular Properties

Compound Name(1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine
PubChem CID163494880
Molecular FormulaC11H31N7
Molecular Weight261.42 g/mol
Exact Mass261.26
IUPAC Name(1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine
SMILESCCC(N)N[C@H](N)NC(NC)NCCN(C)CC
InChIInChI=1S/C11H31N7/c1-5-9(12)16-10(13)17-11(14-3)15-7-8-18(4)6-2/h9-11,14-17H,5-8,12-13H2,1-4H3/t9?,10-,11?/m0/s1
InChIKeyCPVKDDGDTMBTKA-YVNMAJEFSA-N
XLogP-1.85
TPSA103.40 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.42
LogP ≤ 5-1.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine?
The IUPAC name of (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine (CID 163494880) is (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine.
What is the SMILES notation for (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine?
The canonical SMILES for (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine is CCC(N)N[C@H](N)NC(NC)NCCN(C)CC.
What is the InChIKey of (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine?
The InChIKey is CPVKDDGDTMBTKA-YVNMAJEFSA-N. The full InChI is InChI=1S/C11H31N7/c1-5-9(12)16-10(13)17-11(14-3)15-7-8-18(4)6-2/h9-11,14-17H,5-8,12-13H2,1-4H3/t9?,10-,11?/m0/s1.
What are the key properties of (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine?
(1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine has a molecular weight of 261.42 g/mol, XLogP of -1.85, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N'-(1-aminopropyl)-N"-[[2-[ethyl(methyl)amino]ethylamino]-(methylamino)methyl]methanetriamine is sourced from PubChem (CID 163494880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).