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

C21H40N2 — CID 6482263

IUPACN'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine
SMILESCC1CCCC(NCCNC[C@@H]2[C@@H](C)C[C@H]3C[C@@H]2C3(C)C)C1C
InChIInChI=1S/C21H40N2/c1-14-7-6-8-20(16(14)3)23-10-9-22-13-18-15(2)11-17-12-19(18)21(17,4)5/h14-20,22-23H,6-13H2,1-5H3/t14?,15-,16?,17-,18+,19-,20?/m0/s1
InChIKeyDWBGFFTUCQPUGK-MJUDTQNSSA-N
MW320.57 g/mol
LogP4.31
Rot. Bonds6

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

N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine (PubChem CID 6482263) has the molecular formula C21H40N2 and a molecular weight of 320.57 g/mol. Its IUPAC name is N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine
PubChem CID6482263
Molecular FormulaC21H40N2
Molecular Weight320.57 g/mol
Exact Mass320.32
IUPAC NameN'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine
SMILESCC1CCCC(NCCNC[C@@H]2[C@@H](C)C[C@H]3C[C@@H]2C3(C)C)C1C
InChIInChI=1S/C21H40N2/c1-14-7-6-8-20(16(14)3)23-10-9-22-13-18-15(2)11-17-12-19(18)21(17,4)5/h14-20,22-23H,6-13H2,1-5H3/t14?,15-,16?,17-,18+,19-,20?/m0/s1
InChIKeyDWBGFFTUCQPUGK-MJUDTQNSSA-N
XLogP4.31
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.57
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'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine?
The IUPAC name of N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine (CID 6482263) is N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine is CC1CCCC(NCCNC[C@@H]2[C@@H](C)C[C@H]3C[C@@H]2C3(C)C)C1C.
What is the InChIKey of N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine?
The InChIKey is DWBGFFTUCQPUGK-MJUDTQNSSA-N. The full InChI is InChI=1S/C21H40N2/c1-14-7-6-8-20(16(14)3)23-10-9-22-13-18-15(2)11-17-12-19(18)21(17,4)5/h14-20,22-23H,6-13H2,1-5H3/t14?,15-,16?,17-,18+,19-,20?/m0/s1.
What are the key properties of N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine?
N'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine has a molecular weight of 320.57 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'-(2,3-dimethylcyclohexyl)-N-[[(1S,2R,3S,5S)-3,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 6482263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).