N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine

C22H40N2 — CID 11573512

IUPACN-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
SMILESC[C@@H]1[C@H](NCCNC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C22H40N2/c1-14-18-11-17(22(18,4)5)12-20(14)24-9-8-23-13-15-6-7-16-10-19(15)21(16,2)3/h14-20,23-24H,6-13H2,1-5H3/t14-,15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyLFICFOCPXCXJCC-ADVLRGOMSA-N
MW332.58 g/mol
LogP4.31
Rot. Bonds6

About N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine

N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine (PubChem CID 11573512) has the molecular formula C22H40N2 and a molecular weight of 332.58 g/mol. Its IUPAC name is N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
PubChem CID11573512
Molecular FormulaC22H40N2
Molecular Weight332.58 g/mol
Exact Mass332.32
IUPAC NameN-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
SMILESC[C@@H]1[C@H](NCCNC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C22H40N2/c1-14-18-11-17(22(18,4)5)12-20(14)24-9-8-23-13-15-6-7-16-10-19(15)21(16,2)3/h14-20,23-24H,6-13H2,1-5H3/t14-,15-,16-,17+,18-,19-,20+/m0/s1
InChIKeyLFICFOCPXCXJCC-ADVLRGOMSA-N
XLogP4.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.58
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine with MolForge

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Related Compounds

N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethanamine
CID 130840903
1-[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-methylmethanamine
CID 89377744
N'-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-N-(3,3-diphenylpropyl)ethane-1,2-diamine
CID 22315735
1-N,2-N-bis[[(1S,2R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]propane-1,2-diamine;sulfane
CID 160581342
(1S,2S,3S,5R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 99644516
(1S,2S,3S,5R)-2,6,6-trimethyl-N-(3-phenylpropyl)bicyclo[3.1.1]heptan-3-amine
CID 141314175
3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-ol
CID 19892134
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiohydroxylamine
CID 89185776
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
3-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methylamino]-1-(4-fluorophenyl)propan-1-one;hydrochloride
CID 19980605

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
The IUPAC name of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine (CID 11573512) is N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine.
What is the SMILES notation for N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
The canonical SMILES for N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine is C[C@@H]1[C@H](NCCNC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
The InChIKey is LFICFOCPXCXJCC-ADVLRGOMSA-N. The full InChI is InChI=1S/C22H40N2/c1-14-18-11-17(22(18,4)5)12-20(14)24-9-8-23-13-15-6-7-16-10-19(15)21(16,2)3/h14-20,23-24H,6-13H2,1-5H3/t14-,15-,16-,17+,18-,19-,20+/m0/s1.
What are the key properties of N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine has a molecular weight of 332.58 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-N'-[(1S,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine is sourced from PubChem (CID 11573512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).