1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine

C21H23ClN2 — CID 19380973

IUPAC1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine
SMILESNC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C21H23ClN2/c22-14-5-6-17-18-12-21(20(17)11-14,19-4-2-1-3-16(18)19)13-24-9-7-15(23)8-10-24/h1-6,11,15,18H,7-10,12-13,23H2
InChIKeyVXXPYWDMZMGDDZ-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.90
Rot. Bonds2

About 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine

1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine (PubChem CID 19380973) has the molecular formula C21H23ClN2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine
PubChem CID19380973
Molecular FormulaC21H23ClN2
Molecular Weight338.88 g/mol
Exact Mass338.15
IUPAC Name1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine
SMILESNC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1
InChIInChI=1S/C21H23ClN2/c22-14-5-6-17-18-12-21(20(17)11-14,19-4-2-1-3-16(18)19)13-24-9-7-15(23)8-10-24/h1-6,11,15,18H,7-10,12-13,23H2
InChIKeyVXXPYWDMZMGDDZ-UHFFFAOYSA-N
XLogP3.90
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine with MolForge

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Related Compounds

1-(2-Chloro-9,10-dihydro-9,10-methanoanthracen-9-ylmethyl)-4-(1,1-dimethylethyl)piperidin-4-ol
CID 21480687
1-[(4-chloro-2-fluorophenyl)methyl]-N-[[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methyl]piperidin-4-amine
CID 44592472
US10301253, Example 77
CID 122463408
US10301253, Example 61
CID 122463441
US10301253, Example 64
CID 122463497
N-[1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]-2,2-dimethylpropanamide
CID 19381009
4-[1-[(4-Chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-yl]morpholine
CID 19381018
2-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1-methyl-2-propan-2-ylpiperazine
CID 70052544
3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-dimethyl-1-propan-2-ylpiperazine
CID 70053503
3-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine
CID 70053505
2-[(1S,3S)-6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-1,2,6-trimethylpiperazine
CID 70053646
3-[6-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]-2,2-diethyl-1-methylpiperazine
CID 70053771

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine (CID 19380973) is 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine is NC1CCN(CC23CC(c4ccccc42)c2ccc(Cl)cc23)CC1.
What is the InChIKey of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine?
The InChIKey is VXXPYWDMZMGDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2/c22-14-5-6-17-18-12-21(20(17)11-14,19-4-2-1-3-16(18)19)13-24-9-7-15(23)8-10-24/h1-6,11,15,18H,7-10,12-13,23H2.
What are the key properties of 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine?
1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine has a molecular weight of 338.88 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-1-tetracyclo[6.6.1.02,7.09,14]pentadeca-2(7),3,5,9,11,13-hexaenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 19380973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).