N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine

C25H43NO2 — CID 18651836

IUPACN-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine
SMILESCC(C)COCCN(CCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)Cc1ccccc1
InChIInChI=1S/C25H43NO2/c1-20(2)19-27-15-13-26(18-23-9-7-6-8-10-23)14-16-28-25-17-22(5)11-12-24(25)21(3)4/h6-10,20-22,24-25H,11-19H2,1-5H3/t22-,24+,25-/m1/s1
InChIKeyKOZDQCKDRPOKRF-PZUNEJSGSA-N
MW389.62 g/mol
LogP5.64
Rot. Bonds12

About N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine

N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine (PubChem CID 18651836) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine
PubChem CID18651836
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC NameN-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine
SMILESCC(C)COCCN(CCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)Cc1ccccc1
InChIInChI=1S/C25H43NO2/c1-20(2)19-27-15-13-26(18-23-9-7-6-8-10-23)14-16-28-25-17-22(5)11-12-24(25)21(3)4/h6-10,20-22,24-25H,11-19H2,1-5H3/t22-,24+,25-/m1/s1
InChIKeyKOZDQCKDRPOKRF-PZUNEJSGSA-N
XLogP5.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 55.64
H-Bond Donors ≤ 50
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 N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine?
The IUPAC name of N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine (CID 18651836) is N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine.
What is the SMILES notation for N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine?
The canonical SMILES for N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine is CC(C)COCCN(CCO[C@@H]1C[C@H](C)CC[C@H]1C(C)C)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine?
The InChIKey is KOZDQCKDRPOKRF-PZUNEJSGSA-N. The full InChI is InChI=1S/C25H43NO2/c1-20(2)19-27-15-13-26(18-23-9-7-6-8-10-23)14-16-28-25-17-22(5)11-12-24(25)21(3)4/h6-10,20-22,24-25H,11-19H2,1-5H3/t22-,24+,25-/m1/s1.
What are the key properties of N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine?
N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine has a molecular weight of 389.62 g/mol, XLogP of 5.64, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethyl]-2-(2-methylpropoxy)ethanamine is sourced from PubChem (CID 18651836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).