2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol

C20H34N2O — CID 101099598

IUPAC2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(N[C@@H]2CCCC[C@H]2N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H34N2O/c1-19(2,3)13-11-14(20(4,5)6)18(23)17(12-13)22-16-10-8-7-9-15(16)21/h11-12,15-16,22-23H,7-10,21H2,1-6H3/t15-,16-/m1/s1
InChIKeyHEAPNEHHGYLQLQ-HZPDHXFCSA-N
MW318.51 g/mol
LogP4.67
Rot. Bonds2

About 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol

2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol (PubChem CID 101099598) has the molecular formula C20H34N2O and a molecular weight of 318.51 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol
PubChem CID101099598
Molecular FormulaC20H34N2O
Molecular Weight318.51 g/mol
Exact Mass318.27
IUPAC Name2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(N[C@@H]2CCCC[C@H]2N)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C20H34N2O/c1-19(2,3)13-11-14(20(4,5)6)18(23)17(12-13)22-16-10-8-7-9-15(16)21/h11-12,15-16,22-23H,7-10,21H2,1-6H3/t15-,16-/m1/s1
InChIKeyHEAPNEHHGYLQLQ-HZPDHXFCSA-N
XLogP4.67
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.51
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol (CID 101099598) is 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol is CC(C)(C)c1cc(N[C@@H]2CCCC[C@H]2N)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol?
The InChIKey is HEAPNEHHGYLQLQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H34N2O/c1-19(2,3)13-11-14(20(4,5)6)18(23)17(12-13)22-16-10-8-7-9-15(16)21/h11-12,15-16,22-23H,7-10,21H2,1-6H3/t15-,16-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol?
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol has a molecular weight of 318.51 g/mol, XLogP of 4.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-aminocyclohexyl]amino]-4,6-ditert-butylphenol is sourced from PubChem (CID 101099598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).