2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

C15H21ClN2 — CID 62470912

IUPAC2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1ncccc1CN1CCC2CCCCC2C1
InChIInChI=1S/C15H21ClN2/c16-15-14(6-3-8-17-15)11-18-9-7-12-4-1-2-5-13(12)10-18/h3,6,8,12-13H,1-2,4-5,7,9-11H2
InChIKeyKFUYXLBLCBJDFV-UHFFFAOYSA-N
MW264.80 g/mol
LogP3.75
Rot. Bonds2

About 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline

2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (PubChem CID 62470912) has the molecular formula C15H21ClN2 and a molecular weight of 264.80 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
PubChem CID62470912
Molecular FormulaC15H21ClN2
Molecular Weight264.80 g/mol
Exact Mass264.14
IUPAC Name2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
SMILESClc1ncccc1CN1CCC2CCCCC2C1
InChIInChI=1S/C15H21ClN2/c16-15-14(6-3-8-17-15)11-18-9-7-12-4-1-2-5-13(12)10-18/h3,6,8,12-13H,1-2,4-5,7,9-11H2
InChIKeyKFUYXLBLCBJDFV-UHFFFAOYSA-N
XLogP3.75
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.80
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline with MolForge

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Related Compounds

1-[(2-chloro-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 62916132
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-N-ethylpyridin-2-amine
CID 62471001
2-chloro-3-[(3-ethylpyrrolidin-1-yl)methyl]pyridine
CID 115688607
2-chloro-3-[(3-methylpiperidin-1-yl)methyl]pyridine;ethane
CID 145106063
2-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-3-yl]ethanol
CID 62470433
1-[(2-chloro-3-pyridinyl)methyl]pyrrolidine-3,4-diol
CID 106668639
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
2-[(4,6-dichloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 116518828
1-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-yl]ethanol
CID 111113737
3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)-N-methylpyridin-2-amine
CID 115561761
methyl 1-[(2-chloro-3-pyridinyl)methyl]piperidine-3-carboxylate
CID 25229111
1-[(2-chloro-3-pyridinyl)methyl]piperazine
CID 62471076

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline (CID 62470912) is 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is Clc1ncccc1CN1CCC2CCCCC2C1.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
The InChIKey is KFUYXLBLCBJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2/c16-15-14(6-3-8-17-15)11-18-9-7-12-4-1-2-5-13(12)10-18/h3,6,8,12-13H,1-2,4-5,7,9-11H2.
What are the key properties of 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline?
2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline has a molecular weight of 264.80 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline is sourced from PubChem (CID 62470912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).