6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine

C18H27ClN4 — CID 87888496

IUPAC6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine
SMILESCCN(CC)CC#CC1CCC(CNc2ccc(Cl)nn2)CC1
InChIInChI=1S/C18H27ClN4/c1-3-23(4-2)13-5-6-15-7-9-16(10-8-15)14-20-18-12-11-17(19)21-22-18/h11-12,15-16H,3-4,7-10,13-14H2,1-2H3,(H,20,22)
InChIKeyMVDWQMBDAHZEGP-UHFFFAOYSA-N
MW334.90 g/mol
LogP3.69
Rot. Bonds6

About 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine

6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine (PubChem CID 87888496) has the molecular formula C18H27ClN4 and a molecular weight of 334.90 g/mol. Its IUPAC name is 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine.

Molecular Properties

Compound Name6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine
PubChem CID87888496
Molecular FormulaC18H27ClN4
Molecular Weight334.90 g/mol
Exact Mass334.19
IUPAC Name6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine
SMILESCCN(CC)CC#CC1CCC(CNc2ccc(Cl)nn2)CC1
InChIInChI=1S/C18H27ClN4/c1-3-23(4-2)13-5-6-15-7-9-16(10-8-15)14-20-18-12-11-17(19)21-22-18/h11-12,15-16H,3-4,7-10,13-14H2,1-2H3,(H,20,22)
InChIKeyMVDWQMBDAHZEGP-UHFFFAOYSA-N
XLogP3.69
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.90
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine?
The IUPAC name of 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine (CID 87888496) is 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine.
What is the SMILES notation for 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine?
The canonical SMILES for 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine is CCN(CC)CC#CC1CCC(CNc2ccc(Cl)nn2)CC1.
What is the InChIKey of 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine?
The InChIKey is MVDWQMBDAHZEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4/c1-3-23(4-2)13-5-6-15-7-9-16(10-8-15)14-20-18-12-11-17(19)21-22-18/h11-12,15-16H,3-4,7-10,13-14H2,1-2H3,(H,20,22).
What are the key properties of 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine?
6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine has a molecular weight of 334.90 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[4-[3-(diethylamino)prop-1-ynyl]cyclohexyl]methyl]pyridazin-3-amine is sourced from PubChem (CID 87888496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).