cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane

C27H56N6O5 — CID 158983617

IUPACcyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane
SMILESC1CCOC1.CNC1CCC(NC)CC1.NC1CCC(N)CC1.O=CNC1CCC(NC=O)CC1.O=CO
InChIInChI=1S/C8H14N2O2.C8H18N2.C6H14N2.C4H8O.CH2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;1-9-7-3-5-8(10-2)6-4-7;7-5-1-2-6(8)4-3-5;1-2-4-5-3-1;2-1-3/h5-8H,1-4H2,(H,9,11)(H,10,12);7-10H,3-6H2,1-2H3;5-6H,1-4,7-8H2;1-4H2;1H,(H,2,3)
InChIKeyJPHJIDLCXUQCDG-UHFFFAOYSA-N
MW544.78 g/mol
LogP1.24
Rot. Bonds6

About cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane

cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane (PubChem CID 158983617) has the molecular formula C27H56N6O5 and a molecular weight of 544.78 g/mol. Its IUPAC name is cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane.

Molecular Properties

Compound Namecyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane
PubChem CID158983617
Molecular FormulaC27H56N6O5
Molecular Weight544.78 g/mol
Exact Mass544.43
IUPAC Namecyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane
SMILESC1CCOC1.CNC1CCC(NC)CC1.NC1CCC(N)CC1.O=CNC1CCC(NC=O)CC1.O=CO
InChIInChI=1S/C8H14N2O2.C8H18N2.C6H14N2.C4H8O.CH2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;1-9-7-3-5-8(10-2)6-4-7;7-5-1-2-6(8)4-3-5;1-2-4-5-3-1;2-1-3/h5-8H,1-4H2,(H,9,11)(H,10,12);7-10H,3-6H2,1-2H3;5-6H,1-4,7-8H2;1-4H2;1H,(H,2,3)
InChIKeyJPHJIDLCXUQCDG-UHFFFAOYSA-N
XLogP1.24
TPSA180.83 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 51.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-cyclobutylformamide;methanol
CID 142523729
N-cyclohexylformamide;ethane
CID 143536975
sodium;N-cyclohexylformamide;hydride
CID 173020638
methyl 4-formamidocyclohexane-1-carboxylate
CID 89096292
methane;N-(4-oxocyclohexyl)formamide
CID 143383333
ethane;N-piperidin-4-ylformamide
CID 142035291
4-amino-N-(4-methyloxan-4-yl)cyclohexane-1-carboxamide
CID 113491088
4-N-[4-[(4-aminocyclohexyl)amino]cyclohexyl]cyclohexane-1,4-diamine
CID 158561416
CID 172830117
CID 172830117
N-(4-aminocyclohexyl)-3-(methylamino)propanamide
CID 62319076
cyclopropanamine;N-methylmethanamine
CID 69172103
4-N-benzylcyclohexane-1,4-diamine;formic acid
CID 143890490

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane?
The IUPAC name of cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane (CID 158983617) is cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane.
What is the SMILES notation for cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane?
The canonical SMILES for cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane is C1CCOC1.CNC1CCC(NC)CC1.NC1CCC(N)CC1.O=CNC1CCC(NC=O)CC1.O=CO.
What is the InChIKey of cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane?
The InChIKey is JPHJIDLCXUQCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2.C8H18N2.C6H14N2.C4H8O.CH2O2/c11-5-9-7-1-2-8(4-3-7)10-6-12;1-9-7-3-5-8(10-2)6-4-7;7-5-1-2-6(8)4-3-5;1-2-4-5-3-1;2-1-3/h5-8H,1-4H2,(H,9,11)(H,10,12);7-10H,3-6H2,1-2H3;5-6H,1-4,7-8H2;1-4H2;1H,(H,2,3).
What are the key properties of cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane?
cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane has a molecular weight of 544.78 g/mol, XLogP of 1.24, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-diamine;1-N,4-N-dimethylcyclohexane-1,4-diamine;N-(4-formamidocyclohexyl)formamide;formic acid;oxolane is sourced from PubChem (CID 158983617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).