1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

C14H27ClN2 — CID 159739800

IUPAC1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCC(C)(C)N1CCC2CCN(CCCCl)CC21
InChIInChI=1S/C14H27ClN2/c1-14(2,3)17-10-6-12-5-9-16(8-4-7-15)11-13(12)17/h12-13H,4-11H2,1-3H3
InChIKeyNCHQFXFYAWVQDV-UHFFFAOYSA-N
MW258.84 g/mol
LogP2.81
Rot. Bonds3

About 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine

1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (PubChem CID 159739800) has the molecular formula C14H27ClN2 and a molecular weight of 258.84 g/mol. Its IUPAC name is 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.

Molecular Properties

Compound Name1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
PubChem CID159739800
Molecular FormulaC14H27ClN2
Molecular Weight258.84 g/mol
Exact Mass258.19
IUPAC Name1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
SMILESCC(C)(C)N1CCC2CCN(CCCCl)CC21
InChIInChI=1S/C14H27ClN2/c1-14(2,3)17-10-6-12-5-9-16(8-4-7-15)11-13(12)17/h12-13H,4-11H2,1-3H3
InChIKeyNCHQFXFYAWVQDV-UHFFFAOYSA-N
XLogP2.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.84
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-tert-butyl-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 90337619
1,4-ditert-butyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 164706292
6-(2-fluoroethyl)-1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 130611601
2-(1-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl)ethanol
CID 126993434
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane
CID 139364543
(1S,5S)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1R,5R)-6-tert-butyl-6-azabicyclo[3.2.0]heptane;(1S,5R)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane;(1R,5S)-6-tert-butyl-3-methyl-3,6-diazabicyclo[3.2.0]heptane
CID 157087416
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-amino-2-methylpentan-2-ol
CID 64818657
1-tert-butyl-2-cyclohexylpyrrolidine
CID 155770261
1-(6-chlorohexyl)-3-methoxy-4-methylpiperidine
CID 102964339
3-(2-chloroethyl)-1-(3,3-dimethylbutyl)pyrrolidine
CID 114800614
4-(4-chlorobutyl)-1,2-dimethylpiperazine
CID 63635546

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The IUPAC name of 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine (CID 159739800) is 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine.
What is the SMILES notation for 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The canonical SMILES for 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is CC(C)(C)N1CCC2CCN(CCCCl)CC21.
What is the InChIKey of 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
The InChIKey is NCHQFXFYAWVQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27ClN2/c1-14(2,3)17-10-6-12-5-9-16(8-4-7-15)11-13(12)17/h12-13H,4-11H2,1-3H3.
What are the key properties of 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine?
1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine has a molecular weight of 258.84 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-6-(3-chloropropyl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine is sourced from PubChem (CID 159739800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).