6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine

C19H27N3 — CID 122581311

IUPAC6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine
SMILESNC1C=C2C(C3=CCCCC3)=NC3CC(N)C=CC3C2CC1
InChIInChI=1S/C19H27N3/c20-13-6-8-15-16-9-7-14(21)11-18(16)22-19(17(15)10-13)12-4-2-1-3-5-12/h4,7,9-10,13-16,18H,1-3,5-6,8,11,20-21H2
InChIKeyMHMCEKXXKLBVDK-UHFFFAOYSA-N
MW297.45 g/mol
LogP2.88
Rot. Bonds1

About 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine

6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine (PubChem CID 122581311) has the molecular formula C19H27N3 and a molecular weight of 297.45 g/mol. Its IUPAC name is 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine.

Molecular Properties

Compound Name6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine
PubChem CID122581311
Molecular FormulaC19H27N3
Molecular Weight297.45 g/mol
Exact Mass297.22
IUPAC Name6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine
SMILESNC1C=C2C(C3=CCCCC3)=NC3CC(N)C=CC3C2CC1
InChIInChI=1S/C19H27N3/c20-13-6-8-15-16-9-7-14(21)11-18(16)22-19(17(15)10-13)12-4-2-1-3-5-12/h4,7,9-10,13-16,18H,1-3,5-6,8,11,20-21H2
InChIKeyMHMCEKXXKLBVDK-UHFFFAOYSA-N
XLogP2.88
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.88
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 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine?
The IUPAC name of 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine (CID 122581311) is 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine.
What is the SMILES notation for 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine?
The canonical SMILES for 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine is NC1C=C2C(C3=CCCCC3)=NC3CC(N)C=CC3C2CC1.
What is the InChIKey of 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine?
The InChIKey is MHMCEKXXKLBVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3/c20-13-6-8-15-16-9-7-14(21)11-18(16)22-19(17(15)10-13)12-4-2-1-3-5-12/h4,7,9-10,13-16,18H,1-3,5-6,8,11,20-21H2.
What are the key properties of 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine?
6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine has a molecular weight of 297.45 g/mol, XLogP of 2.88, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(cyclohexen-1-yl)-3,4,4a,8,9,10,10a,10b-octahydrophenanthridine-3,8-diamine is sourced from PubChem (CID 122581311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).