N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)

C27H42N6O6 — CID 18954463

IUPACN,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)
SMILESCC(C)(C)CNCCCNCC(C)(C)C.NC(=O)c1ccc([N+](=O)[O-])cc1.NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H30N2.2C7H6N2O3/c1-12(2,3)10-14-8-7-9-15-11-13(4,5)6;2*8-7(10)5-1-3-6(4-2-5)9(11)12/h14-15H,7-11H2,1-6H3;2*1-4H,(H2,8,10)
InChIKeyBLSREKYRYMWHHE-UHFFFAOYSA-N
MW546.67 g/mol
LogP4.04
Rot. Bonds10

About N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)

N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide) (PubChem CID 18954463) has the molecular formula C27H42N6O6 and a molecular weight of 546.67 g/mol. Its IUPAC name is N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide).

Molecular Properties

Compound NameN,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)
PubChem CID18954463
Molecular FormulaC27H42N6O6
Molecular Weight546.67 g/mol
Exact Mass546.32
IUPAC NameN,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)
SMILESCC(C)(C)CNCCCNCC(C)(C)C.NC(=O)c1ccc([N+](=O)[O-])cc1.NC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H30N2.2C7H6N2O3/c1-12(2,3)10-14-8-7-9-15-11-13(4,5)6;2*8-7(10)5-1-3-6(4-2-5)9(11)12/h14-15H,7-11H2,1-6H3;2*1-4H,(H2,8,10)
InChIKeyBLSREKYRYMWHHE-UHFFFAOYSA-N
XLogP4.04
TPSA196.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.67
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

4-(4-nitroanilino)benzamide
CID 11265357
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
N-[2-(2,2-dimethylpropylamino)ethyl]-4-nitrobenzenesulfonamide
CID 119110475
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940
N-[2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propyl]-4-nitrobenzamide
CID 4047461
tert-butyl-[3-[(4-nitrobenzoyl)amino]propyl]azanium
CID 9089828
4-[(4-nitrophenyl)carbamothioylamino]benzamide
CID 2956829
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
N-(1-amino-2-methylpropan-2-yl)-4-nitrobenzamide;hydrochloride
CID 119521328
N-(3-chloro-2,2-dimethylpropyl)-4-nitrobenzamide
CID 113294902
2,2-dimethyl-3-[(4-nitrobenzoyl)amino]propanoic acid
CID 81370083
4-[(4-nitrophenyl)methoxy]benzamide
CID 7893395

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)?
The IUPAC name of N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide) (CID 18954463) is N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide).
What is the SMILES notation for N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)?
The canonical SMILES for N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide) is CC(C)(C)CNCCCNCC(C)(C)C.NC(=O)c1ccc([N+](=O)[O-])cc1.NC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)?
The InChIKey is BLSREKYRYMWHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2.2C7H6N2O3/c1-12(2,3)10-14-8-7-9-15-11-13(4,5)6;2*8-7(10)5-1-3-6(4-2-5)9(11)12/h14-15H,7-11H2,1-6H3;2*1-4H,(H2,8,10).
What are the key properties of N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide)?
N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide) has a molecular weight of 546.67 g/mol, XLogP of 4.04, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2,2-dimethylpropyl)propane-1,3-diamine;bis(4-nitrobenzamide) is sourced from PubChem (CID 18954463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).