5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine

C14H25N3 — CID 129065619

IUPAC5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine
SMILESCC(C)=CCN(C)[C@H](C)C1C=C(N)C=C(N)C1
InChIInChI=1S/C14H25N3/c1-10(2)5-6-17(4)11(3)12-7-13(15)9-14(16)8-12/h5,7,9,11-12H,6,8,15-16H2,1-4H3/t11-,12?/m1/s1
InChIKeyXGJGXROHGAUOKY-JHJMLUEUSA-N
MW235.37 g/mol
LogP1.98
Rot. Bonds4

About 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine

5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine (PubChem CID 129065619) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine.

Molecular Properties

Compound Name5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine
PubChem CID129065619
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine
SMILESCC(C)=CCN(C)[C@H](C)C1C=C(N)C=C(N)C1
InChIInChI=1S/C14H25N3/c1-10(2)5-6-17(4)11(3)12-7-13(15)9-14(16)8-12/h5,7,9,11-12H,6,8,15-16H2,1-4H3/t11-,12?/m1/s1
InChIKeyXGJGXROHGAUOKY-JHJMLUEUSA-N
XLogP1.98
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine?
The IUPAC name of 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine (CID 129065619) is 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine.
What is the SMILES notation for 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine?
The canonical SMILES for 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine is CC(C)=CCN(C)[C@H](C)C1C=C(N)C=C(N)C1.
What is the InChIKey of 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine?
The InChIKey is XGJGXROHGAUOKY-JHJMLUEUSA-N. The full InChI is InChI=1S/C14H25N3/c1-10(2)5-6-17(4)11(3)12-7-13(15)9-14(16)8-12/h5,7,9,11-12H,6,8,15-16H2,1-4H3/t11-,12?/m1/s1.
What are the key properties of 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine?
5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine has a molecular weight of 235.37 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-[methyl(3-methylbut-2-enyl)amino]ethyl]cyclohexa-1,3-diene-1,3-diamine is sourced from PubChem (CID 129065619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).