N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine

C8H21N5O2 — CID 15795401

IUPACN,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine
SMILESCC(CNCCN)(CNCCN)[N+](=O)[O-]
InChIInChI=1S/C8H21N5O2/c1-8(13(14)15,6-11-4-2-9)7-12-5-3-10/h11-12H,2-7,9-10H2,1H3
InChIKeyYGCJERAHNLQXOI-UHFFFAOYSA-N
MW219.29 g/mol
LogP-1.88
Rot. Bonds9

About N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine

N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine (PubChem CID 15795401) has the molecular formula C8H21N5O2 and a molecular weight of 219.29 g/mol. Its IUPAC name is N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine
PubChem CID15795401
Molecular FormulaC8H21N5O2
Molecular Weight219.29 g/mol
Exact Mass219.17
IUPAC NameN,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine
SMILESCC(CNCCN)(CNCCN)[N+](=O)[O-]
InChIInChI=1S/C8H21N5O2/c1-8(13(14)15,6-11-4-2-9)7-12-5-3-10/h11-12H,2-7,9-10H2,1H3
InChIKeyYGCJERAHNLQXOI-UHFFFAOYSA-N
XLogP-1.88
TPSA119.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine?
The IUPAC name of N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine (CID 15795401) is N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine.
What is the SMILES notation for N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine?
The canonical SMILES for N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine is CC(CNCCN)(CNCCN)[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine?
The InChIKey is YGCJERAHNLQXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N5O2/c1-8(13(14)15,6-11-4-2-9)7-12-5-3-10/h11-12H,2-7,9-10H2,1H3.
What are the key properties of N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine?
N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine has a molecular weight of 219.29 g/mol, XLogP of -1.88, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-aminoethyl)-2-methyl-2-nitropropane-1,3-diamine is sourced from PubChem (CID 15795401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).