(1S,2S,3R)-3-methoxycyclohexane-1,2-diamine

C7H16N2O — CID 89131263

IUPAC(1S,2S,3R)-3-methoxycyclohexane-1,2-diamine
SMILESCO[C@@H]1CCC[C@H](N)[C@@H]1N
InChIInChI=1S/C7H16N2O/c1-10-6-4-2-3-5(8)7(6)9/h5-7H,2-4,8-9H2,1H3/t5-,6+,7-/m0/s1
InChIKeyPGKBRGWDLVIXPJ-XVMARJQXSA-N
MW144.22 g/mol
LogP-0.16
Rot. Bonds1

About (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine

(1S,2S,3R)-3-methoxycyclohexane-1,2-diamine (PubChem CID 89131263) has the molecular formula C7H16N2O and a molecular weight of 144.22 g/mol. Its IUPAC name is (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine.

Molecular Properties

Compound Name(1S,2S,3R)-3-methoxycyclohexane-1,2-diamine
PubChem CID89131263
Molecular FormulaC7H16N2O
Molecular Weight144.22 g/mol
Exact Mass144.13
IUPAC Name(1S,2S,3R)-3-methoxycyclohexane-1,2-diamine
SMILESCO[C@@H]1CCC[C@H](N)[C@@H]1N
InChIInChI=1S/C7H16N2O/c1-10-6-4-2-3-5(8)7(6)9/h5-7H,2-4,8-9H2,1H3/t5-,6+,7-/m0/s1
InChIKeyPGKBRGWDLVIXPJ-XVMARJQXSA-N
XLogP-0.16
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.22
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine?
The IUPAC name of (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine (CID 89131263) is (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine.
What is the SMILES notation for (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine?
The canonical SMILES for (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine is CO[C@@H]1CCC[C@H](N)[C@@H]1N.
What is the InChIKey of (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine?
The InChIKey is PGKBRGWDLVIXPJ-XVMARJQXSA-N. The full InChI is InChI=1S/C7H16N2O/c1-10-6-4-2-3-5(8)7(6)9/h5-7H,2-4,8-9H2,1H3/t5-,6+,7-/m0/s1.
What are the key properties of (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine?
(1S,2S,3R)-3-methoxycyclohexane-1,2-diamine has a molecular weight of 144.22 g/mol, XLogP of -0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-methoxycyclohexane-1,2-diamine is sourced from PubChem (CID 89131263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).