N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine

C14H30N4O4 — CID 139806858

IUPACN,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine
SMILESCC(C)C(NCCCCCCNC(C(C)C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H30N4O4/c1-11(2)13(17(19)20)15-9-7-5-6-8-10-16-14(12(3)4)18(21)22/h11-16H,5-10H2,1-4H3
InChIKeyNLGHPVNLLWGVAX-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.24
Rot. Bonds13

About N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine

N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine (PubChem CID 139806858) has the molecular formula C14H30N4O4 and a molecular weight of 318.42 g/mol. Its IUPAC name is N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine
PubChem CID139806858
Molecular FormulaC14H30N4O4
Molecular Weight318.42 g/mol
Exact Mass318.23
IUPAC NameN,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine
SMILESCC(C)C(NCCCCCCNC(C(C)C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H30N4O4/c1-11(2)13(17(19)20)15-9-7-5-6-8-10-16-14(12(3)4)18(21)22/h11-16H,5-10H2,1-4H3
InChIKeyNLGHPVNLLWGVAX-UHFFFAOYSA-N
XLogP2.24
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-methyl-1-nitropropyl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine (CID 139806858) is N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine is CC(C)C(NCCCCCCNC(C(C)C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine?
The InChIKey is NLGHPVNLLWGVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O4/c1-11(2)13(17(19)20)15-9-7-5-6-8-10-16-14(12(3)4)18(21)22/h11-16H,5-10H2,1-4H3.
What are the key properties of N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine?
N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine has a molecular weight of 318.42 g/mol, XLogP of 2.24, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine is sourced from PubChem (CID 139806858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).