2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

C24H41NO2 — CID 13105187

IUPAC2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCN)c(O)c1
InChIInChI=1S/C24H41NO2/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,26-27H,4-10,12,14-15,17,25H2,1-3H3/t18-,20-,22-/m1/s1
InChIKeyXDVCTXCYZCNHPT-SYYKKAFVSA-N
MW375.60 g/mol
LogP5.62
Rot. Bonds10

About 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol

2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol (PubChem CID 13105187) has the molecular formula C24H41NO2 and a molecular weight of 375.60 g/mol. Its IUPAC name is 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol.

Molecular Properties

Compound Name2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
PubChem CID13105187
Molecular FormulaC24H41NO2
Molecular Weight375.60 g/mol
Exact Mass375.31
IUPAC Name2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
SMILESCCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCN)c(O)c1
InChIInChI=1S/C24H41NO2/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,26-27H,4-10,12,14-15,17,25H2,1-3H3/t18-,20-,22-/m1/s1
InChIKeyXDVCTXCYZCNHPT-SYYKKAFVSA-N
XLogP5.62
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.60
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
The IUPAC name of 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol (CID 13105187) is 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol.
What is the SMILES notation for 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
The canonical SMILES for 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol is CCCCCCC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCN)c(O)c1.
What is the InChIKey of 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
The InChIKey is XDVCTXCYZCNHPT-SYYKKAFVSA-N. The full InChI is InChI=1S/C24H41NO2/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,26-27H,4-10,12,14-15,17,25H2,1-3H3/t18-,20-,22-/m1/s1.
What are the key properties of 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol?
2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol has a molecular weight of 375.60 g/mol, XLogP of 5.62, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,5R)-2-(3-aminopropyl)-5-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol is sourced from PubChem (CID 13105187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).