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

C15H16ClN3 — CID 107373522

IUPAC1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClCc1cnc(N2CCCCc3ccccc32)cn1
InChIInChI=1S/C15H16ClN3/c16-9-13-10-18-15(11-17-13)19-8-4-3-6-12-5-1-2-7-14(12)19/h1-2,5,7,10-11H,3-4,6,8-9H2
InChIKeyPKYFFIAVLARKCW-UHFFFAOYSA-N
MW273.77 g/mol
LogP3.69
Rot. Bonds2

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

1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 107373522) has the molecular formula C15H16ClN3 and a molecular weight of 273.77 g/mol. Its IUPAC name is 1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID107373522
Molecular FormulaC15H16ClN3
Molecular Weight273.77 g/mol
Exact Mass273.10
IUPAC Name1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine
SMILESClCc1cnc(N2CCCCc3ccccc32)cn1
InChIInChI=1S/C15H16ClN3/c16-9-13-10-18-15(11-17-13)19-8-4-3-6-12-5-1-2-7-14(12)19/h1-2,5,7,10-11H,3-4,6,8-9H2
InChIKeyPKYFFIAVLARKCW-UHFFFAOYSA-N
XLogP3.69
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.77
LogP ≤ 53.69
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

2-[5-(chloromethyl)pyrazin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 107373295
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]-N-methylmethanamine
CID 62280507
1-[4-(chloromethyl)phenyl]-3,4-dihydro-2H-quinoline
CID 28946417
1-[2-chloro-4-(chloromethyl)phenyl]-2,3,4,5-tetrahydro-1-benzazepine
CID 81152279
1-[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]propan-2-amine
CID 80633070
[6-methyl-4-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-pyridinyl]methanamine
CID 81247869
[6-(3,4-dihydro-2H-quinolin-1-yl)-3-pyridinyl]hydrazine
CID 82055128
[6-(3,4-dihydro-2H-quinolin-1-yl)-4-methyl-3-pyridinyl]methanol
CID 102545819
5-(2,3-dihydroindol-1-yl)pyrazine-2-carbonitrile
CID 63660506
1-[5-(bromomethyl)-2-pyridinyl]-2,3-dihydroindole
CID 107079443
N-ethyl-6-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)pyrimidin-4-amine
CID 80847372
2-(chloromethyl)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazine
CID 107373291

Frequently Asked Questions

What is the IUPAC name of 1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine (CID 107373522) is 1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine is ClCc1cnc(N2CCCCc3ccccc32)cn1.
What is the InChIKey of 1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is PKYFFIAVLARKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3/c16-9-13-10-18-15(11-17-13)19-8-4-3-6-12-5-1-2-7-14(12)19/h1-2,5,7,10-11H,3-4,6,8-9H2.
What are the key properties of 1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine?
1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 273.77 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(chloromethyl)pyrazin-2-yl]-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 107373522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).