N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine

C14H30N4O4 — CID 19838357

IUPACN,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine
SMILESCC(C)(CCNCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H30N4O4/c1-13(2,17(19)20)7-11-15-9-5-6-10-16-12-8-14(3,4)18(21)22/h15-16H,5-12H2,1-4H3
InChIKeyIHPYZSFEVVTDCI-UHFFFAOYSA-N
MW318.42 g/mol
LogP1.84
Rot. Bonds13

About N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine

N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine (PubChem CID 19838357) has the molecular formula C14H30N4O4 and a molecular weight of 318.42 g/mol. Its IUPAC name is N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine.

Molecular Properties

Compound NameN,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine
PubChem CID19838357
Molecular FormulaC14H30N4O4
Molecular Weight318.42 g/mol
Exact Mass318.23
IUPAC NameN,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine
SMILESCC(C)(CCNCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H30N4O4/c1-13(2,17(19)20)7-11-15-9-5-6-10-16-12-8-14(3,4)18(21)22/h15-16H,5-12H2,1-4H3
InChIKeyIHPYZSFEVVTDCI-UHFFFAOYSA-N
XLogP1.84
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 ≤ 51.84
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine?
The IUPAC name of N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine (CID 19838357) is N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine.
What is the SMILES notation for N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine?
The canonical SMILES for N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine is CC(C)(CCNCCCCNCCC(C)(C)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine?
The InChIKey is IHPYZSFEVVTDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O4/c1-13(2,17(19)20)7-11-15-9-5-6-10-16-12-8-14(3,4)18(21)22/h15-16H,5-12H2,1-4H3.
What are the key properties of N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine?
N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine has a molecular weight of 318.42 g/mol, XLogP of 1.84, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-methyl-3-nitrobutyl)butane-1,4-diamine is sourced from PubChem (CID 19838357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).