N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C15H22BrN3 — CID 80680032

IUPACN-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCN(CC1CC(Br)C1)c1ncnc2c1CCCCC2
InChIInChI=1S/C15H22BrN3/c1-19(9-11-7-12(16)8-11)15-13-5-3-2-4-6-14(13)17-10-18-15/h10-12H,2-9H2,1H3
InChIKeyLYZIKNKXOIIAMT-UHFFFAOYSA-N
MW324.27 g/mol
LogP3.36
Rot. Bonds3

About N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 80680032) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID80680032
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCN(CC1CC(Br)C1)c1ncnc2c1CCCCC2
InChIInChI=1S/C15H22BrN3/c1-19(9-11-7-12(16)8-11)15-13-5-3-2-4-6-14(13)17-10-18-15/h10-12H,2-9H2,1H3
InChIKeyLYZIKNKXOIIAMT-UHFFFAOYSA-N
XLogP3.36
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 80680032) is N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CN(CC1CC(Br)C1)c1ncnc2c1CCCCC2.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is LYZIKNKXOIIAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c1-19(9-11-7-12(16)8-11)15-13-5-3-2-4-6-14(13)17-10-18-15/h10-12H,2-9H2,1H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 324.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 80680032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).