(1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine

C10H21NO — CID 90132842

IUPAC(1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine
SMILESCO[C@@H]1CCC[C@H](N)[C@@H]1C(C)C
InChIInChI=1S/C10H21NO/c1-7(2)10-8(11)5-4-6-9(10)12-3/h7-10H,4-6,11H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyQEZNWQQIAOBOAV-AEJSXWLSSA-N
MW171.28 g/mol
LogP1.78
Rot. Bonds2

About (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine

(1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine (PubChem CID 90132842) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine.

Molecular Properties

Compound Name(1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine
PubChem CID90132842
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name(1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine
SMILESCO[C@@H]1CCC[C@H](N)[C@@H]1C(C)C
InChIInChI=1S/C10H21NO/c1-7(2)10-8(11)5-4-6-9(10)12-3/h7-10H,4-6,11H2,1-3H3/t8-,9+,10-/m0/s1
InChIKeyQEZNWQQIAOBOAV-AEJSXWLSSA-N
XLogP1.78
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine?
The IUPAC name of (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine (CID 90132842) is (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine.
What is the SMILES notation for (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine?
The canonical SMILES for (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine is CO[C@@H]1CCC[C@H](N)[C@@H]1C(C)C.
What is the InChIKey of (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine?
The InChIKey is QEZNWQQIAOBOAV-AEJSXWLSSA-N. The full InChI is InChI=1S/C10H21NO/c1-7(2)10-8(11)5-4-6-9(10)12-3/h7-10H,4-6,11H2,1-3H3/t8-,9+,10-/m0/s1.
What are the key properties of (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine?
(1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine has a molecular weight of 171.28 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-methoxy-2-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 90132842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).