5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine

C17H21N3 — CID 118550693

IUPAC5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine
SMILESNC(c1ccccc1)c1nncc2c1CCCCCC2
InChIInChI=1S/C17H21N3/c18-16(13-8-5-3-6-9-13)17-15-11-7-2-1-4-10-14(15)12-19-20-17/h3,5-6,8-9,12,16H,1-2,4,7,10-11,18H2
InChIKeyJJGHNTDNRSROQE-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.18
Rot. Bonds2

About 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine

5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine (PubChem CID 118550693) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine.

Molecular Properties

Compound Name5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine
PubChem CID118550693
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine
SMILESNC(c1ccccc1)c1nncc2c1CCCCCC2
InChIInChI=1S/C17H21N3/c18-16(13-8-5-3-6-9-13)17-15-11-7-2-1-4-10-14(15)12-19-20-17/h3,5-6,8-9,12,16H,1-2,4,7,10-11,18H2
InChIKeyJJGHNTDNRSROQE-UHFFFAOYSA-N
XLogP3.18
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine?
The IUPAC name of 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine (CID 118550693) is 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine.
What is the SMILES notation for 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine?
The canonical SMILES for 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine is NC(c1ccccc1)c1nncc2c1CCCCCC2.
What is the InChIKey of 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine?
The InChIKey is JJGHNTDNRSROQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c18-16(13-8-5-3-6-9-13)17-15-11-7-2-1-4-10-14(15)12-19-20-17/h3,5-6,8-9,12,16H,1-2,4,7,10-11,18H2.
What are the key properties of 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine?
5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine has a molecular weight of 267.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl(phenyl)methanamine is sourced from PubChem (CID 118550693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).