4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane

C20H25ClN2 — CID 69438245

IUPAC4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane
SMILESClC1(CN2CCN3CCC2CC3)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C20H25ClN2/c21-20(16-23-15-14-22-12-8-19(23)9-13-22)10-6-18(7-11-20)17-4-2-1-3-5-17/h1-7,10,19H,8-9,11-16H2
InChIKeyJCNDRDGBULXBOJ-UHFFFAOYSA-N
MW328.89 g/mol
LogP3.79
Rot. Bonds3

About 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane

4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane (PubChem CID 69438245) has the molecular formula C20H25ClN2 and a molecular weight of 328.89 g/mol. Its IUPAC name is 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane.

Molecular Properties

Compound Name4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane
PubChem CID69438245
Molecular FormulaC20H25ClN2
Molecular Weight328.89 g/mol
Exact Mass328.17
IUPAC Name4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane
SMILESClC1(CN2CCN3CCC2CC3)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C20H25ClN2/c21-20(16-23-15-14-22-12-8-19(23)9-13-22)10-6-18(7-11-20)17-4-2-1-3-5-17/h1-7,10,19H,8-9,11-16H2
InChIKeyJCNDRDGBULXBOJ-UHFFFAOYSA-N
XLogP3.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.89
LogP ≤ 53.79
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

2-amino-3-(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)propanoic acid
CID 174854595
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
[1-(hydroxymethyl)-4-phenylcyclohexa-2,4-dien-1-yl]methanol
CID 68743501
(1-fluoro-4-phenylcyclohexa-2,4-dien-1-yl)methanol
CID 170991611
1-chloro-4-phenylcyclohexa-2,4-diene-1-sulfonyl chloride
CID 87321478
CID 172735714
CID 172735714
N-(6-amino-3-methyl-2,4-dioxo-1H-pyrimidin-5-yl)-2-[(1R)-1-chloro-4-phenylcyclohexa-2,4-dien-1-yl]acetamide
CID 97303623
1-ethenoxy-4-phenylcyclohexa-2,4-dien-1-ol
CID 175013604
1-amino-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 56924481
[1-(4-fluorobenzoyl)-4-phenylcyclohexa-2,4-dien-1-yl]-(4-fluorophenyl)methanone
CID 162720571
4-phenyl-1-phenylmethoxycyclohexa-2,4-dien-1-amine
CID 68786402
4-(2-phenylmethoxyethyl)-1,4-diazabicyclo[3.2.2]nonane
CID 11436891

Frequently Asked Questions

What is the IUPAC name of 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane?
The IUPAC name of 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane (CID 69438245) is 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane.
What is the SMILES notation for 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane?
The canonical SMILES for 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane is ClC1(CN2CCN3CCC2CC3)C=CC(c2ccccc2)=CC1.
What is the InChIKey of 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane?
The InChIKey is JCNDRDGBULXBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2/c21-20(16-23-15-14-22-12-8-19(23)9-13-22)10-6-18(7-11-20)17-4-2-1-3-5-17/h1-7,10,19H,8-9,11-16H2.
What are the key properties of 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane?
4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane has a molecular weight of 328.89 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-chloro-4-phenylcyclohexa-2,4-dien-1-yl)methyl]-1,4-diazabicyclo[3.2.2]nonane is sourced from PubChem (CID 69438245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).