trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine

C10H20N2 — CID 139452466

IUPACtrans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine
SMILESCC=CCN[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C10H20N2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h2-3,9-10,12H,4-8,11H2,1H3/t9-,10-/m1/s1
InChIKeyUKZNQCFEKKIAJQ-NXEZZACHSA-N
MW168.28 g/mol
LogP1.42
Rot. Bonds3

About trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine

trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine (PubChem CID 139452466) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine
PubChem CID139452466
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC Nametrans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine
SMILESCC=CCN[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C10H20N2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h2-3,9-10,12H,4-8,11H2,1H3/t9-,10-/m1/s1
InChIKeyUKZNQCFEKKIAJQ-NXEZZACHSA-N
XLogP1.42
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine (CID 139452466) is trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine is CC=CCN[C@@H]1CCCC[C@H]1N.
What is the InChIKey of trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine?
The InChIKey is UKZNQCFEKKIAJQ-NXEZZACHSA-N. The full InChI is InChI=1S/C10H20N2/c1-2-3-8-12-10-7-5-4-6-9(10)11/h2-3,9-10,12H,4-8,11H2,1H3/t9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine has a molecular weight of 168.28 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-N-but-2-enylcyclohexane-1,2-diamine is sourced from PubChem (CID 139452466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).