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

C20H38N2 — CID 6476772

IUPACN-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCCNC1CCCCCCC1)C2(C)C
InChIInChI=1S/C20H38N2/c1-15-18-13-16(20(18,2)3)14-19(15)22-12-11-21-17-9-7-5-4-6-8-10-17/h15-19,21-22H,4-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
InChIKeyAZJDBVFLIBJIPI-UKBAYJJMSA-N
MW306.54 g/mol
LogP4.35
Rot. Bonds5

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

N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine (PubChem CID 6476772) has the molecular formula C20H38N2 and a molecular weight of 306.54 g/mol. Its IUPAC name is N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
PubChem CID6476772
Molecular FormulaC20H38N2
Molecular Weight306.54 g/mol
Exact Mass306.30
IUPAC NameN-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NCCNC1CCCCCCC1)C2(C)C
InChIInChI=1S/C20H38N2/c1-15-18-13-16(20(18,2)3)14-19(15)22-12-11-21-17-9-7-5-4-6-8-10-17/h15-19,21-22H,4-14H2,1-3H3/t15-,16+,18-,19-/m1/s1
InChIKeyAZJDBVFLIBJIPI-UKBAYJJMSA-N
XLogP4.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.54
LogP ≤ 54.35
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-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
The IUPAC name of N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine (CID 6476772) is N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine.
What is the SMILES notation for N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
The canonical SMILES for N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine is C[C@@H]1[C@H]2C[C@@H](C[C@H]1NCCNC1CCCCCCC1)C2(C)C.
What is the InChIKey of N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
The InChIKey is AZJDBVFLIBJIPI-UKBAYJJMSA-N. The full InChI is InChI=1S/C20H38N2/c1-15-18-13-16(20(18,2)3)14-19(15)22-12-11-21-17-9-7-5-4-6-8-10-17/h15-19,21-22H,4-14H2,1-3H3/t15-,16+,18-,19-/m1/s1.
What are the key properties of N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine?
N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine has a molecular weight of 306.54 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-N'-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]ethane-1,2-diamine is sourced from PubChem (CID 6476772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).