N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine

C14H30N4O4 — CID 139855095

IUPACN,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine
SMILESCC(CNCCCCCCNCC(C)C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C14H30N4O4/c1-13(11-17(19)20)9-15-7-5-3-4-6-8-16-10-14(2)12-18(21)22/h13-16H,3-12H2,1-2H3
InChIKeyAQZMNDTVCAGBCS-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.55
Rot. Bonds15

About N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine

N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine (PubChem CID 139855095) has the molecular formula C14H30N4O4 and a molecular weight of 318.42 g/mol. Its IUPAC name is N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine
PubChem CID139855095
Molecular FormulaC14H30N4O4
Molecular Weight318.42 g/mol
Exact Mass318.23
IUPAC NameN,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine
SMILESCC(CNCCCCCCNCC(C)C[N+](=O)[O-])C[N+](=O)[O-]
InChIInChI=1S/C14H30N4O4/c1-13(11-17(19)20)9-15-7-5-3-4-6-8-16-10-14(2)12-18(21)22/h13-16H,3-12H2,1-2H3
InChIKeyAQZMNDTVCAGBCS-UHFFFAOYSA-N
XLogP1.55
TPSA110.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
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'}

Analyze N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,6-Hexanediamine, N1,N6-bis(2-methyl-2-nitropropyl)-
CID 86314
N,N'-bis(2-nitropropyl)hexane-1,6-diamine
CID 14496466
N,N'-bis(3-methyl-3-nitrobutyl)hexane-1,6-diamine
CID 19838345
N,N'-bis(3-methyl-3-nitrobutyl)heptane-1,7-diamine
CID 19838348
N,N'-bis(3-methyl-3-nitrobutyl)propane-1,3-diamine
CID 19838349
N,N'-bis(3-methyl-3-nitrobutyl)pentane-1,5-diamine
CID 19838351
N,N'-bis(2-methyl-2-nitropropyl)pentane-1,5-diamine
CID 19838353
N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine
CID 19838357
2-methyl-N-(2-methyl-3-nitropropyl)-3-nitropropan-1-amine
CID 20567348
N,N'-bis(2-nitropropan-2-yl)hexane-1,6-diamine
CID 87480667
N,N'-bis(2-methyl-1-nitropropyl)hexane-1,6-diamine
CID 139806858

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine?
The IUPAC name of N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine (CID 139855095) is N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine?
The canonical SMILES for N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine is CC(CNCCCCCCNCC(C)C[N+](=O)[O-])C[N+](=O)[O-].
What is the InChIKey of N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine?
The InChIKey is AQZMNDTVCAGBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O4/c1-13(11-17(19)20)9-15-7-5-3-4-6-8-16-10-14(2)12-18(21)22/h13-16H,3-12H2,1-2H3.
What are the key properties of N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine?
N,N'-bis(2-methyl-3-nitropropyl)hexane-1,6-diamine has a molecular weight of 318.42 g/mol, XLogP of 1.55, 15 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-3-nitropropyl)hexane-1,6-diamine is sourced from PubChem (CID 139855095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).