N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine

C14H20N4O+2 — CID 123983432

IUPACN-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine
SMILESCOc1ccc2c(c1)n[n+](C)c(NC1CCC1)[n+]2C
InChIInChI=1S/C14H19N4O/c1-17-13-8-7-11(19-3)9-12(13)16-18(2)14(17)15-10-5-4-6-10/h7-10H,4-6H2,1-3H3/q+1/p+1
InChIKeyFUTDONIAXNLIPU-UHFFFAOYSA-O
MW260.34 g/mol
LogP0.86
Rot. Bonds3

About N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine

N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine (PubChem CID 123983432) has the molecular formula C14H20N4O+2 and a molecular weight of 260.34 g/mol. Its IUPAC name is N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine.

Molecular Properties

Compound NameN-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine
PubChem CID123983432
Molecular FormulaC14H20N4O+2
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC NameN-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine
SMILESCOc1ccc2c(c1)n[n+](C)c(NC1CCC1)[n+]2C
InChIInChI=1S/C14H19N4O/c1-17-13-8-7-11(19-3)9-12(13)16-18(2)14(17)15-10-5-4-6-10/h7-10H,4-6H2,1-3H3/q+1/p+1
InChIKeyFUTDONIAXNLIPU-UHFFFAOYSA-O
XLogP0.86
TPSA41.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(7-methoxyquinazolin-4-yl)oxy-N-methylcyclohexan-1-amine
CID 152704088
N-(4-methoxyphenyl)cyclooctanamine
CID 29275692
N-cyclopentyl-7-methoxy-2-methylquinolin-4-amine
CID 110432874
N-cyclopentyl-6-methoxyisoquinolin-1-amine
CID 106537185
N-cyclopentyl-4-methoxy-2-methylaniline
CID 62867512
N-cyclohexyl-4-methoxy-2-methylaniline
CID 62867173
N-(3,3-dimethylcyclohexyl)-7-methoxyisoquinolin-1-amine
CID 106539197
N-cycloheptyl-6-methoxy-1,3-benzothiazol-2-amine
CID 78908893
2-(cyclohexylamino)-7-methoxyquinoline-3-carbonitrile
CID 865254
N-cyclohexyl-6-methoxy-3-methylsulfonylquinoxalin-2-amine
CID 118726530
2-cyclohexyloxy-7-methoxyquinazoline
CID 154198107
4-N-(6-methoxyisoquinolin-1-yl)-1-N-methylcyclohexane-1,4-diamine
CID 106540859

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine?
The IUPAC name of N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine (CID 123983432) is N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine.
What is the SMILES notation for N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine?
The canonical SMILES for N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine is COc1ccc2c(c1)n[n+](C)c(NC1CCC1)[n+]2C.
What is the InChIKey of N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine?
The InChIKey is FUTDONIAXNLIPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H19N4O/c1-17-13-8-7-11(19-3)9-12(13)16-18(2)14(17)15-10-5-4-6-10/h7-10H,4-6H2,1-3H3/q+1/p+1.
What are the key properties of N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine?
N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine has a molecular weight of 260.34 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclobutyl-7-methoxy-2,4-dimethyl-1,2,4-benzotriazine-2,4-diium-3-amine is sourced from PubChem (CID 123983432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).