(1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine

C9H16N2 — CID 129238037

IUPAC(1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine
SMILESC[C@]1(N)C=CCC/C=C(/N)C1
InChIInChI=1S/C9H16N2/c1-9(11)6-4-2-3-5-8(10)7-9/h4-6H,2-3,7,10-11H2,1H3/b6-4?,8-5+/t9-/m0/s1
InChIKeyWGTDTRLJDATONL-NFOMOJAJSA-N
MW152.24 g/mol
LogP1.29
Rot. Bonds

About (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine

(1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine (PubChem CID 129238037) has the molecular formula C9H16N2 and a molecular weight of 152.24 g/mol. Its IUPAC name is (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine.

Molecular Properties

Compound Name(1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine
PubChem CID129238037
Molecular FormulaC9H16N2
Molecular Weight152.24 g/mol
Exact Mass152.13
IUPAC Name(1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine
SMILESC[C@]1(N)C=CCC/C=C(/N)C1
InChIInChI=1S/C9H16N2/c1-9(11)6-4-2-3-5-8(10)7-9/h4-6H,2-3,7,10-11H2,1H3/b6-4?,8-5+/t9-/m0/s1
InChIKeyWGTDTRLJDATONL-NFOMOJAJSA-N
XLogP1.29
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 51.29
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 (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine?
The IUPAC name of (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine (CID 129238037) is (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine.
What is the SMILES notation for (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine?
The canonical SMILES for (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine is C[C@]1(N)C=CCC/C=C(/N)C1.
What is the InChIKey of (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine?
The InChIKey is WGTDTRLJDATONL-NFOMOJAJSA-N. The full InChI is InChI=1S/C9H16N2/c1-9(11)6-4-2-3-5-8(10)7-9/h4-6H,2-3,7,10-11H2,1H3/b6-4?,8-5+/t9-/m0/s1.
What are the key properties of (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine?
(1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine has a molecular weight of 152.24 g/mol, XLogP of 1.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E)-1-methylcycloocta-3,7-diene-1,3-diamine is sourced from PubChem (CID 129238037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).