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

C19H36N2 — CID 6482270

IUPACN'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
SMILESC[C@H](NCCN[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C1CCCCC1
InChIInChI=1S/C19H36N2/c1-14(15-7-5-4-6-8-15)20-11-12-21-18-10-9-16-13-17(18)19(16,2)3/h14-18,20-21H,4-13H2,1-3H3/t14-,16-,17-,18+/m0/s1
InChIKeyAQRCEJIXOKKNIV-LEUOFYLZSA-N
MW292.51 g/mol
LogP3.96
Rot. Bonds6

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

N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine (PubChem CID 6482270) has the molecular formula C19H36N2 and a molecular weight of 292.51 g/mol. Its IUPAC name is N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
PubChem CID6482270
Molecular FormulaC19H36N2
Molecular Weight292.51 g/mol
Exact Mass292.29
IUPAC NameN'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
SMILESC[C@H](NCCN[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C1CCCCC1
InChIInChI=1S/C19H36N2/c1-14(15-7-5-4-6-8-15)20-11-12-21-18-10-9-16-13-17(18)19(16,2)3/h14-18,20-21H,4-13H2,1-3H3/t14-,16-,17-,18+/m0/s1
InChIKeyAQRCEJIXOKKNIV-LEUOFYLZSA-N
XLogP3.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.51
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
The IUPAC name of N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine (CID 6482270) is N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
The canonical SMILES for N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine is C[C@H](NCCN[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C1CCCCC1.
What is the InChIKey of N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
The InChIKey is AQRCEJIXOKKNIV-LEUOFYLZSA-N. The full InChI is InChI=1S/C19H36N2/c1-14(15-7-5-4-6-8-15)20-11-12-21-18-10-9-16-13-17(18)19(16,2)3/h14-18,20-21H,4-13H2,1-3H3/t14-,16-,17-,18+/m0/s1.
What are the key properties of N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine has a molecular weight of 292.51 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S)-1-cyclohexylethyl]-N-[(1R,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine is sourced from PubChem (CID 6482270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).