2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine

C16H17ClN2 — CID 81234156

IUPAC2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESClCc1cnccc1N1CCCc2ccccc2C1
InChIInChI=1S/C16H17ClN2/c17-10-15-11-18-8-7-16(15)19-9-3-6-13-4-1-2-5-14(13)12-19/h1-2,4-5,7-8,11H,3,6,9-10,12H2
InChIKeyLRRDZWXYAQAOIA-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.77
Rot. Bonds2

About 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine

2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine (PubChem CID 81234156) has the molecular formula C16H17ClN2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine.

Molecular Properties

Compound Name2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine
PubChem CID81234156
Molecular FormulaC16H17ClN2
Molecular Weight272.78 g/mol
Exact Mass272.11
IUPAC Name2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine
SMILESClCc1cnccc1N1CCCc2ccccc2C1
InChIInChI=1S/C16H17ClN2/c17-10-15-11-18-8-7-16(15)19-9-3-6-13-4-1-2-5-14(13)12-19/h1-2,4-5,7-8,11H,3,6,9-10,12H2
InChIKeyLRRDZWXYAQAOIA-UHFFFAOYSA-N
XLogP3.77
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine?
The IUPAC name of 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine (CID 81234156) is 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine.
What is the SMILES notation for 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine?
The canonical SMILES for 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine is ClCc1cnccc1N1CCCc2ccccc2C1.
What is the InChIKey of 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine?
The InChIKey is LRRDZWXYAQAOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2/c17-10-15-11-18-8-7-16(15)19-9-3-6-13-4-1-2-5-14(13)12-19/h1-2,4-5,7-8,11H,3,6,9-10,12H2.
What are the key properties of 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine?
2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine has a molecular weight of 272.78 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-4-pyridinyl]-1,3,4,5-tetrahydro-2-benzazepine is sourced from PubChem (CID 81234156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).