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

C18H23N3 — CID 104591722

IUPACN-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC(CNc1ncnc2c1CCCCC2)c1ccccc1
InChIInChI=1S/C18H23N3/c1-14(15-8-4-2-5-9-15)12-19-18-16-10-6-3-7-11-17(16)20-13-21-18/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,19,20,21)
InChIKeyOGQUHWGRIGBXNL-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.96
Rot. Bonds4

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

N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 104591722) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID104591722
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC NameN-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESCC(CNc1ncnc2c1CCCCC2)c1ccccc1
InChIInChI=1S/C18H23N3/c1-14(15-8-4-2-5-9-15)12-19-18-16-10-6-3-7-11-17(16)20-13-21-18/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,19,20,21)
InChIKeyOGQUHWGRIGBXNL-UHFFFAOYSA-N
XLogP3.96
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 104591722) is N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is CC(CNc1ncnc2c1CCCCC2)c1ccccc1.
What is the InChIKey of N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is OGQUHWGRIGBXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-14(15-8-4-2-5-9-15)12-19-18-16-10-6-3-7-11-17(16)20-13-21-18/h2,4-5,8-9,13-14H,3,6-7,10-12H2,1H3,(H,19,20,21).
What are the key properties of N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 281.40 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-phenylpropyl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 104591722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).