N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine

C29H48ClN5O2 — CID 91221238

IUPACN-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine
SMILESClc1nc(ONC2=CCCCCCCCCCCC2)nc(ONC2=CCCCCCCCCCCC2)n1
InChIInChI=1S/C29H48ClN5O2/c30-27-31-28(36-34-25-21-17-13-9-5-1-2-6-10-14-18-22-25)33-29(32-27)37-35-26-23-19-15-11-7-3-4-8-12-16-20-24-26/h21,23,34-35H,1-20,22,24H2
InChIKeyCLSDMURMYBHGNL-UHFFFAOYSA-N
MW534.19 g/mol
LogP8.67
Rot. Bonds6

About N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine

N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine (PubChem CID 91221238) has the molecular formula C29H48ClN5O2 and a molecular weight of 534.19 g/mol. Its IUPAC name is N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine
PubChem CID91221238
Molecular FormulaC29H48ClN5O2
Molecular Weight534.19 g/mol
Exact Mass533.35
IUPAC NameN-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine
SMILESClc1nc(ONC2=CCCCCCCCCCCC2)nc(ONC2=CCCCCCCCCCCC2)n1
InChIInChI=1S/C29H48ClN5O2/c30-27-31-28(36-34-25-21-17-13-9-5-1-2-6-10-14-18-22-25)33-29(32-27)37-35-26-23-19-15-11-7-3-4-8-12-16-20-24-26/h21,23,34-35H,1-20,22,24H2
InChIKeyCLSDMURMYBHGNL-UHFFFAOYSA-N
XLogP8.67
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.19
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine with MolForge

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Related Compounds

N-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]cyclotridecen-1-amine
CID 91521077
N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine
CID 90930542
N-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]cyclohexen-1-amine
CID 117059096
N-[2-(cyclododecen-1-ylamino)oxypyrimidin-4-yl]oxycyclododecen-1-amine
CID 91121268
1,2-di(cyclohexen-1-yl)hydrazine
CID 162410635
N-(2-aminoethoxy)cyclohexen-1-amine
CID 90726751
N-trimethylsilyloxycyclopenten-1-amine
CID 91482678
1-(cyclohepten-1-yl)-2-methylhydrazine
CID 19049041
4,6-dichloro-N-(cyclohexen-1-yl)-N-methyl-1,3,5-triazin-2-amine
CID 163443653
(cyclododecen-1-ylamino) benzenesulfonate
CID 91037986
(1E)-N-ethenylcycloocten-1-amine
CID 67050808
3-(cyclohexen-1-ylamino)oxypropanoic acid
CID 57306132

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine?
The IUPAC name of N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine (CID 91221238) is N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine.
What is the SMILES notation for N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine?
The canonical SMILES for N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine is Clc1nc(ONC2=CCCCCCCCCCCC2)nc(ONC2=CCCCCCCCCCCC2)n1.
What is the InChIKey of N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine?
The InChIKey is CLSDMURMYBHGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48ClN5O2/c30-27-31-28(36-34-25-21-17-13-9-5-1-2-6-10-14-18-22-25)33-29(32-27)37-35-26-23-19-15-11-7-3-4-8-12-16-20-24-26/h21,23,34-35H,1-20,22,24H2.
What are the key properties of N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine?
N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine has a molecular weight of 534.19 g/mol, XLogP of 8.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-6-(cyclotridecen-1-ylamino)oxy-1,3,5-triazin-2-yl]oxy]cyclotridecen-1-amine is sourced from PubChem (CID 91221238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).