N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine

C20H28N2 — CID 71234855

IUPACN'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine
SMILESC[C@@]1(C2=CCCC=C2)CCC(NCN)=C(C2=CC=CCC2)C1
InChIInChI=1S/C20H28N2/c1-20(17-10-6-3-7-11-17)13-12-19(22-15-21)18(14-20)16-8-4-2-5-9-16/h2,4,6,8,10-11,22H,3,5,7,9,12-15,21H2,1H3/t20-/m1/s1
InChIKeyBLMLXPWDXOHPQB-HXUWFJFHSA-N
MW296.46 g/mol
LogP4.49
Rot. Bonds4

About N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine

N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine (PubChem CID 71234855) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine.

Molecular Properties

Compound NameN'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine
PubChem CID71234855
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC NameN'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine
SMILESC[C@@]1(C2=CCCC=C2)CCC(NCN)=C(C2=CC=CCC2)C1
InChIInChI=1S/C20H28N2/c1-20(17-10-6-3-7-11-17)13-12-19(22-15-21)18(14-20)16-8-4-2-5-9-16/h2,4,6,8,10-11,22H,3,5,7,9,12-15,21H2,1H3/t20-/m1/s1
InChIKeyBLMLXPWDXOHPQB-HXUWFJFHSA-N
XLogP4.49
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine?
The IUPAC name of N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine (CID 71234855) is N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine.
What is the SMILES notation for N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine?
The canonical SMILES for N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine is C[C@@]1(C2=CCCC=C2)CCC(NCN)=C(C2=CC=CCC2)C1.
What is the InChIKey of N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine?
The InChIKey is BLMLXPWDXOHPQB-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28N2/c1-20(17-10-6-3-7-11-17)13-12-19(22-15-21)18(14-20)16-8-4-2-5-9-16/h2,4,6,8,10-11,22H,3,5,7,9,12-15,21H2,1H3/t20-/m1/s1.
What are the key properties of N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine?
N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine has a molecular weight of 296.46 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(4R)-2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-4-methylcyclohexen-1-yl]methanediamine is sourced from PubChem (CID 71234855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).