4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline

C14H20BrN3 — CID 80669482

IUPAC4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
SMILESBrCC1CCN(c2ncnc3c2CCCC3)CC1
InChIInChI=1S/C14H20BrN3/c15-9-11-5-7-18(8-6-11)14-12-3-1-2-4-13(12)16-10-17-14/h10-11H,1-9H2
InChIKeyFYUWXMVWVPIGLM-UHFFFAOYSA-N
MW310.24 g/mol
LogP2.97
Rot. Bonds2

About 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline

4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline (PubChem CID 80669482) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline.

Molecular Properties

Compound Name4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
PubChem CID80669482
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
SMILESBrCC1CCN(c2ncnc3c2CCCC3)CC1
InChIInChI=1S/C14H20BrN3/c15-9-11-5-7-18(8-6-11)14-12-3-1-2-4-13(12)16-10-17-14/h10-11H,1-9H2
InChIKeyFYUWXMVWVPIGLM-UHFFFAOYSA-N
XLogP2.97
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline?
The IUPAC name of 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline (CID 80669482) is 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline.
What is the SMILES notation for 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline?
The canonical SMILES for 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline is BrCC1CCN(c2ncnc3c2CCCC3)CC1.
What is the InChIKey of 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline?
The InChIKey is FYUWXMVWVPIGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c15-9-11-5-7-18(8-6-11)14-12-3-1-2-4-13(12)16-10-17-14/h10-11H,1-9H2.
What are the key properties of 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline?
4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline has a molecular weight of 310.24 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethyl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline is sourced from PubChem (CID 80669482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).