3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine

C13H27NO — CID 57125286

IUPAC3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCCN
InChIInChI=1S/C13H27NO/c1-10(2)12-6-5-11(3)9-13(12)15-8-4-7-14/h10-13H,4-9,14H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyREQATEWASAXCJK-FRRDWIJNSA-N
MW213.36 g/mol
LogP2.81
Rot. Bonds5

About 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine

3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine (PubChem CID 57125286) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine
PubChem CID57125286
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCCN
InChIInChI=1S/C13H27NO/c1-10(2)12-6-5-11(3)9-13(12)15-8-4-7-14/h10-13H,4-9,14H2,1-3H3/t11-,12+,13-/m1/s1
InChIKeyREQATEWASAXCJK-FRRDWIJNSA-N
XLogP2.81
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine?
The IUPAC name of 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine (CID 57125286) is 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine.
What is the SMILES notation for 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine?
The canonical SMILES for 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCCCN.
What is the InChIKey of 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine?
The InChIKey is REQATEWASAXCJK-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H27NO/c1-10(2)12-6-5-11(3)9-13(12)15-8-4-7-14/h10-13H,4-9,14H2,1-3H3/t11-,12+,13-/m1/s1.
What are the key properties of 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine?
3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine has a molecular weight of 213.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-1-amine is sourced from PubChem (CID 57125286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).