N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C13H20BrN3 — CID 80671403

IUPACN-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC(Br)CN(C)c1ncnc2c1CCCCC2
InChIInChI=1S/C13H20BrN3/c1-10(14)8-17(2)13-11-6-4-3-5-7-12(11)15-9-16-13/h9-10H,3-8H2,1-2H3
InChIKeyCCUSUJNFXZRRLZ-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.97
Rot. Bonds3

About N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 80671403) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID80671403
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC NameN-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC(Br)CN(C)c1ncnc2c1CCCCC2
InChIInChI=1S/C13H20BrN3/c1-10(14)8-17(2)13-11-6-4-3-5-7-12(11)15-9-16-13/h9-10H,3-8H2,1-2H3
InChIKeyCCUSUJNFXZRRLZ-UHFFFAOYSA-N
XLogP2.97
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 10654367
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CID 5276767
CID 5276767
CID 53192865
CID 53192865
CID 15122254
CID 15122254
CID 59097994
CID 59097994
CID 135271029
CID 135271029
CID 144389968
CID 144389968
CID 146377316
CID 146377316
CID 14011017
CID 14011017

Frequently Asked Questions

What is the IUPAC name of N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 80671403) is N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CC(Br)CN(C)c1ncnc2c1CCCCC2.
What is the InChIKey of N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is CCUSUJNFXZRRLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-10(14)8-17(2)13-11-6-4-3-5-7-12(11)15-9-16-13/h9-10H,3-8H2,1-2H3.
What are the key properties of N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 298.23 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromopropyl)-N-methyl-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 80671403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).